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

• ChemBase编号: 338997
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCCn1ncc(c1)C)CCNCC2)c1ccncc1
• Canonical SMILES: Cc1cnn(c1)CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1-14-12-23-26(13-14)11-10-22-19-16-4-8-21-9-5-17(16)24-18(25-19)15-2-6-20-7-3-15/h2-3,6-7,12-13,21H,4-5,8-11H2,1H3,(H,22,24,25)
• InChIKey: WKVRNUIOERFDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(4-methylpyrazol-1-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(4-methyl-1H-pyrazol-1-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: 19.521587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4073777
• LogD (pH = 7.4): -0.22221814
• Log P: 1.8903475
• 摩尔折射率: 125.2522 cm^3
• 极化性: 38.828667 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: 0.43
• LOG S: -1.11
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5