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

• ChemBase编号: 660984
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C21H27N7/c1-15-13-16(2)28(26-15)12-6-11-27(3)21-17-8-10-22-14-19(17)24-20(25-21)18-7-4-5-9-23-18/h4-5,7,9,13,22H,6,8,10-12,14H2,1-3H3
• InChIKey: GYZAYAFCVZKGER-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-2-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-2-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-2-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): 0.13201818
• LogD (pH = 7.4): 1.8897265
• Log P: 2.6629732
• 摩尔折射率: 133.981 cm^3
• 极化性: 42.51736 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: 1.73
• LOG S: -2.42
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6