2-methyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2S)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 687161
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cn(nc1)C)CC2)NC[C@H]1OCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC[C@@H]1CCCO1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N6O/c1-14-22-18-6-8-25(13-15-10-21-24(2)12-15)7-5-17(18)19(23-14)20-11-16-4-3-9-26-16/h10,12,16H,3-9,11,13H2,1-2H3,(H,20,22,23)/t16-/m0/s1
• InChIKey: PTUFMJOVSTWOSX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2S)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-7-[(1-methylpyrazol-4-yl)methyl]-N-[(2S)-oxolan-2-ylmethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.678776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4276458
• LogD (pH = 7.4): 0.5520488
• Log P: 1.4367554
• 摩尔折射率: 115.6542 cm^3
• 极化性: 38.625603 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 0.52
• LOG S: -1.24
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5