N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 544931
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNc1nc(nc2c1CCNCC2)c1ccccn1)C
• InChI: InChI=1S/C19H23N7/c1-13-11-14(26(2)25-13)12-22-18-15-6-9-20-10-7-16(15)23-19(24-18)17-5-3-4-8-21-17/h3-5,8,11,20H,6-7,9-10,12H2,1-2H3,(H,22,23,24)
• InChIKey: AEBMQIUZNDTACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.099684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4959447
• LogD (pH = 7.4): -0.30451027
• Log P: 1.7851225
• 摩尔折射率: 124.8316 cm^3
• 极化性: 38.831074 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.17
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4