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

• ChemBase ID: 383679
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2N[C@H]1COC[C@@H]1N1CCCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-13-20-16-6-10-23(14(2)25)9-5-15(16)19(21-13)22-17-11-26-12-18(17)24-7-3-4-8-24/h17-18H,3-12H2,1-2H3,(H,20,21,22)/t17-,18-/m0/s1
• InChIKey: UVEOHSNTVFOLAQ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-4-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-4-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• Synonyms: 7-acetyl-2-methyl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.859245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1432388
• LogD (pH = 7.4): -0.17193288
• Log P: 0.56931674
• Molar Refractivity: 102.1297 cm^3
• Polarizability: 38.474117 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.24
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3