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

• ChemBase编号: 486590
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1cccnc1)CCn1ccnc1C
• InChI: InChI=1S/C19H23N7/c1-14-22-8-9-26(14)11-10-25(2)19-16-5-7-21-13-17(16)23-18(24-19)15-4-3-6-20-12-15/h3-4,6,8-9,12,21H,5,7,10-11,13H2,1-2H3
• InChIKey: LOKTUXCXBJHNJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8624413
• LogD (pH = 7.4): 0.7535906
• Log P: 1.7904887
• 摩尔折射率: 113.1352 cm^3
• 极化性: 38.912937 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.21
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5