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

• ChemBase编号: 685110
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H23N7/c1-12(9-14-10-13(2)25-26-14)22-18-15-6-8-20-11-17(15)23-19(24-18)16-5-3-4-7-21-16/h3-5,7,10,12,20H,6,8-9,11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: YHKXLMNFMZXCPD-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-2-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-2-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-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.187111
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.49234593
• LogD (pH = 7.4): 1.2655957
• Log P: 2.0423052
• 摩尔折射率: 114.2004 cm^3
• 极化性: 38.912067 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: 0.8
• LOG S: -1.42
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5