N4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 789001
• 分子式: C17H20ClN7
• 平均质量: 357.8406
• 单一同位素质量: 357.14687136
• SMILES: n1c(c2c(n1C)cccc2Cl)CNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc(NCc2nn(c3c2c(Cl)ccc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H20ClN7/c1-25-14-4-2-3-11(18)15(14)13(24-25)9-21-16-10-5-7-20-8-6-12(10)22-17(19)23-16/h2-4,20H,5-9H2,1H3,(H3,19,21,22,23)
• InChIKey: HWDHYIVYUHDVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(4-chloro-1-methylindazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.52183
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9299486
• LogD (pH = 7.4): -0.4370343
• Log P: 1.7402807
• 摩尔折射率: 112.7371 cm^3
• 极化性: 38.20566 Å^3
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -2.58
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 3