1-{2-amino-4-[methyl(1H-pyrazol-3-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methoxyethan-1-one

• ChemBase编号: 418929
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nc(nc2c1CCN(C(=O)COC)CC2)N)N(Cc1n[nH]cc1)C
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)nc(nc2N(Cc1n[nH]cc1)C)N
• InChI: InChI=1S/C16H23N7O2/c1-22(9-11-3-6-18-21-11)15-12-4-7-23(14(24)10-25-2)8-5-13(12)19-16(17)20-15/h3,6H,4-5,7-10H2,1-2H3,(H,18,21)(H2,17,19,20)
• InChIKey: FDCKOOXDKGLSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-[methyl(1H-pyrazol-3-ylmethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{2-amino-4-[methyl(1H-pyrazol-3-ylmethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-methoxyethanone
• 别名: 7-(methoxyacetyl)-N~4~-methyl-N~4~-(1H-pyrazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.184674
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9705436
• LogD (pH = 7.4): 0.007942823
• Log P: 0.064768605
• 摩尔折射率: 96.6427 cm^3
• 极化性: 35.016777 Å^3
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.08
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 5