7-(1-methyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 595676
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc(nc2c1CCN(C(=O)c1cn(nc1)C)CC2)N)N1CC=CCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCC=CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C18H23N7O/c1-23-12-13(11-20-23)17(26)25-9-5-14-15(6-10-25)21-18(19)22-16(14)24-7-3-2-4-8-24/h2-3,11-12H,4-10H2,1H3,(H2,19,21,22)
• InChIKey: DYWMQKZQJWPRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-methyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(3,6-dihydro-2H-pyridin-1-yl)-7-(1-methylpyrazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.692417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.027859548
• LogD (pH = 7.4): 0.9995263
• Log P: 1.0551475
• 摩尔折射率: 115.09 cm^3
• 极化性: 36.716167 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.08
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2