7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 435857
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C(n1cccc1)(C)C)CC2
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-20(2,25-10-3-4-11-25)19(27)24-12-7-15-16(13-24)22-17(23-18(15)26)14-5-8-21-9-6-14/h3-6,8-11H,7,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: RXXIATFCCASQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-methyl-2-(pyrrol-1-yl)propanoyl]-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-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: 8.994257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1149758
• LogD (pH = 7.4): 1.1101863
• Log P: 1.1199044
• 摩尔折射率: 102.2112 cm^3
• 极化性: 38.428547 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.41
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3