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

• ChemBase编号: 451885
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNc1c2c(ncn1)CNCC2)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCNc1ncnc3c1CCNC3)c([nH]2)C
• InChI: InChI=1S/C18H20ClN5/c1-11-13(15-8-12(19)2-3-16(15)24-11)5-7-21-18-14-4-6-20-9-17(14)22-10-23-18/h2-3,8,10,20,24H,4-7,9H2,1H3,(H,21,22,23)
• InChIKey: XXVNWOUAEYEOGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.16369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4240687
• LogD (pH = 7.4): 2.1405287
• Log P: 2.7121828
• 摩尔折射率: 99.6736 cm^3
• 极化性: 37.943462 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.99
• LOG S: -3.24
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4