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

• ChemBase编号: 766062
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCc1n(cnn1)CCC)CCNC2)c1cnccc1
• Canonical SMILES: CCCn1cnnc1CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H22N8/c1-2-8-26-12-22-25-16(26)11-21-18-14-5-7-20-10-15(14)23-17(24-18)13-4-3-6-19-9-13/h3-4,6,9,12,20H,2,5,7-8,10-11H2,1H3,(H,21,23,24)
• InChIKey: FOKXIUNJKFZYJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.857191
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7898731
• LogD (pH = 7.4): -0.026317228
• Log P: 0.765643
• 摩尔折射率: 113.7991 cm^3
• 极化性: 38.10865 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.83
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6