N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 517269
• 分子式: C17H19ClN6
• 平均质量: 342.82596
• 单一同位素质量: 342.13597232
• SMILES: n1c(c2c(n1C)cccc2Cl)CNc1nc(nc2c1CCNC2)C
• Canonical SMILES: Cc1nc(NCc2nn(c3c2c(Cl)ccc3)C)c2c(n1)CNCC2
• InChI: InChI=1S/C17H19ClN6/c1-10-21-13-8-19-7-6-11(13)17(22-10)20-9-14-16-12(18)4-3-5-15(16)24(2)23-14/h3-5,19H,6-9H2,1-2H3,(H,20,21,22)
• InChIKey: SQSIPNCVYYEDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.991709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5123425E-4
• LogD (pH = 7.4): 1.7375749
• Log P: 2.3398972
• 摩尔折射率: 108.0157 cm^3
• 极化性: 37.062756 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.85
• LOG S: -2.27
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3