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

• ChemBase编号: 621918
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H23N7/c1-12(8-15-9-13(2)25-26-15)22-19-16-5-7-21-11-17(16)23-18(24-19)14-4-3-6-20-10-14/h3-4,6,9-10,12,21H,5,7-8,11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: UKRLTVBYBDRHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187127
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9043884
• LogD (pH = 7.4): 0.8622458
• Log P: 1.6551921
• 摩尔折射率: 114.5724 cm^3
• 极化性: 38.905453 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 0.81
• LOG S: -1.43
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5