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

• ChemBase编号: 713931
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccncc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O3/c1-3-15-21-11(2)16(27-15)19(26)24-9-6-13-14(10-24)22-17(23-18(13)25)12-4-7-20-8-5-12/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,22,23,25)
• InChIKey: RPGQCDVGBYPXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-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: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19365056
• LogD (pH = 7.4): -0.19844122
• Log P: -0.18872303
• 摩尔折射率: 98.7661 cm^3
• 极化性: 36.399223 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.72
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3