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

• ChemBase编号: 579982
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)c1n[nH]cc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]cc1)c1ccccn1)C
• InChI: InChI=1S/C18H19N7O/c1-24(2)17-12-7-10-25(18(26)14-6-9-20-23-14)11-15(12)21-16(22-17)13-5-3-4-8-19-13/h3-6,8-9H,7,10-11H2,1-2H3,(H,20,23)
• InChIKey: MKJBRCCVAVOAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(1H-pyrazole-3-carbonyl)-2-(pyridin-2-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-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(1H-pyrazol-3-ylcarbonyl)-2-pyridin-2-yl-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): 2.2387216
• LogD (pH = 7.4): 2.2395527
• Log P: 2.2401257
• 摩尔折射率: 109.9338 cm^3
• 极化性: 36.789932 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: -0.65
• LOG S: -2.5
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3