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

• ChemBase编号: 712021
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-15-12-16(2)28(26-15)11-5-10-27(3)21-18-7-9-23-14-19(18)24-20(25-21)17-6-4-8-22-13-17/h4,6,8,12-13,23H,5,7,9-11,14H2,1-3H3
• InChIKey: WNAZBFDMMXVBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-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): -0.28000864
• LogD (pH = 7.4): 1.4864137
• Log P: 2.27586
• 摩尔折射率: 134.353 cm^3
• 极化性: 42.510723 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.43
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6