N-(1-cyclopropylethyl)-2-methyl-7-(pyridin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 475447
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)Cc1ccncc1)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)Nc1nc(C)nc2c1CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5/c1-14(17-3-4-17)22-20-18-7-11-25(13-16-5-9-21-10-6-16)12-8-19(18)23-15(2)24-20/h5-6,9-10,14,17H,3-4,7-8,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: SAUPEDIUVFBKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopropylethyl)-2-methyl-7-(pyridin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(1-cyclopropylethyl)-2-methyl-7-(pyridin-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(1-cyclopropylethyl)-2-methyl-7-(pyridin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24607824
• LogD (pH = 7.4): 1.7500678
• Log P: 2.7074974
• Molar Refractivity: 102.7 cm^3
• Polarizability: 38.462746 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -1.48
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5