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

• ChemBase编号: 483419
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(ncnc1CN(C(=O)c1cnccc1)CC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)C(=O)c1cccnc1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H21N7O/c1-25(7-4-14-9-23-24-10-14)18-16-5-8-26(12-17(16)21-13-22-18)19(27)15-3-2-6-20-11-15/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3,(H,23,24)
• InChIKey: AKOYFZAKZJWQQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9711428
• LogD (pH = 7.4): 0.99539334
• Log P: 0.99570864
• 摩尔折射率: 104.6343 cm^3
• 极化性: 37.863163 Å^3
• 极化表面积: 90.9 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: 1
• Log P: -0.29
• LOG S: -2.91
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5