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

• ChemBase编号: 728729
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccncc1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H23N7/c1-26(11-6-14-12-22-23-13-14)19-16-4-9-21-10-5-17(16)24-18(25-19)15-2-7-20-8-3-15/h2-3,7-8,12-13,21H,4-6,9-11H2,1H3,(H,22,23)
• InChIKey: GSQVTOUFVYZOPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0891429
• LogD (pH = 7.4): 0.097890265
• Log P: 2.2061582
• 摩尔折射率: 114.5084 cm^3
• 极化性: 38.908512 Å^3
• 极化表面积: 82.62 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: 0.94
• LOG S: -1.54
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5