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

• ChemBase编号: 569943
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(n(nc1C)CCNc1nc(nc2c1CCNC2)c1ccncc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C18H22N8/c1-12-22-13(2)26(25-12)10-9-21-18-15-5-8-20-11-16(15)23-17(24-18)14-3-6-19-7-4-14/h3-4,6-7,20H,5,8-11H2,1-2H3,(H,21,23,24)
• InChIKey: ZCQDKGNZSPHWME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.666124
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.275555
• LogD (pH = 7.4): 0.48340848
• Log P: 1.2819396
• 摩尔折射率: 123.7508 cm^3
• 极化性: 37.94221 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.25
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5