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

• ChemBase编号: 572339
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1n[nH]cc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]cc1)c1ccncc1)C
• InChI: InChI=1S/C18H19N7O/c1-24(2)17-13-6-10-25(18(26)14-5-9-20-23-14)11-15(13)21-16(22-17)12-3-7-19-8-4-12/h3-5,7-9H,6,10-11H2,1-2H3,(H,20,23)
• InChIKey: MZPKJRKIQGUWTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.289336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8252519
• LogD (pH = 7.4): 1.8520975
• Log P: 1.8530127
• 摩尔折射率: 110.3058 cm^3
• 极化性: 36.781727 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.35
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3