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

• ChemBase编号: 656542
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCc1n(nc(c1)C)C)CCNCC2)c1cnccc1
• Canonical SMILES: Cc1nn(c(c1)CNc1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C19H23N7/c1-13-10-15(26(2)25-13)12-22-19-16-5-8-20-9-6-17(16)23-18(24-19)14-4-3-7-21-11-14/h3-4,7,10-11,20H,5-6,8-9,12H2,1-2H3,(H,22,23,24)
• InChIKey: QCHAIDCESGPOKX-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-3-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-3-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-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.2872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8994265
• LogD (pH = 7.4): -0.7080815
• Log P: 1.3980094
• 摩尔折射率: 125.2036 cm^3
• 极化性: 38.82447 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: 0.15
• LOG S: -2.18
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4