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

• ChemBase编号: 845199
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(nc2c(c1NCCc1c([nH]nc1C)C)CCNC2)c1cnccc1
• Canonical SMILES: Cc1[nH]nc(c1CCNc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C19H23N7/c1-12-15(13(2)26-25-12)6-9-22-19-16-5-8-21-11-17(16)23-18(24-19)14-4-3-7-20-10-14/h3-4,7,10,21H,5-6,8-9,11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: ROXYNDORUNPKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-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: 16.276575
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8339953
• LogD (pH = 7.4): 0.9331198
• Log P: 1.7268392
• 摩尔折射率: 115.3154 cm^3
• 极化性: 38.827187 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: 0.92
• LOG S: -1.53
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5