7-(3-cyclopropylpropanoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 690128
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)CCC1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)CCC1CC1
• InChI: InChI=1S/C18H20N4O2/c23-16(4-3-12-1-2-12)22-10-7-14-15(11-22)20-17(21-18(14)24)13-5-8-19-9-6-13/h5-6,8-9,12H,1-4,7,10-11H2,(H,20,21,24)
• InChIKey: MHVWQQXSKJVLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-cyclopropylpropanoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-cyclopropylpropanoyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(3-cyclopropylpropanoyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.548277
• LogD (pH = 7.4): 0.54348755
• Log P: 0.55320567
• 摩尔折射率: 90.4249 cm^3
• 极化性: 34.087032 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4