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

• ChemBase编号: 408076
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C22H24N6/c1-14-6-10-25-18(11-14)20(15-4-5-15)27-22-17-7-9-24-13-19(17)26-21(28-22)16-3-2-8-23-12-16/h2-3,6,8,10-12,15,20,24H,4-5,7,9,13H2,1H3,(H,26,27,28)
• InChIKey: YRHGGUVGGMQCCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.882309
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.57244724
• LogD (pH = 7.4): 2.3498166
• Log P: 3.1414683
• 摩尔折射率: 121.1812 cm^3
• 极化性: 42.40165 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 1.02
• LOG S: -0.48
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5