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

• ChemBase编号: 596308
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)NC(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C20H25N7/c1-3-17(15-12-23-27(2)13-15)24-20-16-6-10-22-11-7-18(16)25-19(26-20)14-4-8-21-9-5-14/h4-5,8-9,12-13,17,22H,3,6-7,10-11H2,1-2H3,(H,24,25,26)
• InChIKey: BZHBOWCDGNROPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-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: 18.30932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0708874
• LogD (pH = 7.4): 0.11440192
• Log P: 2.2253575
• 摩尔折射率: 129.6774 cm^3
• 极化性: 40.74517 Å^3
• 极化表面积: 80.55 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: 1.5
• LOG S: -2.12
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5