1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 839084
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c2c(ncn1)CCN(C(=O)CN1N=C(CC1)C)CC2)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1ncnc2c1CCN(CC2)C(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-2-9-24(21-13)11-17(26)22-7-4-15-16(5-8-22)19-12-20-18(15)23-6-3-14(25)10-23/h12,14,25H,2-11H2,1H3/t14-/m1/s1
• InChIKey: GKUNOBZOBVXPHD-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(3R)-3-hydroxypyrrolidin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)ethanone
• Synonyms: (3R)-1-{7-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829857
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8795702
• LogD (pH = 7.4): -0.8356803
• Log P: -0.8350925
• Molar Refractivity: 99.5505 cm^3
• Polarizability: 37.283997 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.68
• LOG S: -0.83
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 3