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

• ChemBase编号: 818668
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CC1CCCCN1CCN(c1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C21H30N6/c1-16-6-3-4-11-27(16)13-12-26(2)21-18-8-10-23-15-19(18)24-20(25-21)17-7-5-9-22-14-17/h5,7,9,14,16,23H,3-4,6,8,10-13,15H2,1-2H3
• InChIKey: AIPWTHVPTCEWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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): -2.880461
• LogD (pH = 7.4): 0.5103881
• Log P: 2.914772
• 摩尔折射率: 121.3339 cm^3
• 极化性: 42.6855 Å^3
• 极化表面积: 57.18 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: 2.14
• LOG S: -2.69
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5