7-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 387083
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H17N5O2S/c1-19-18-21-14(10-26-18)17(25)23-8-7-12-13(9-23)20-15(22-16(12)24)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,19,21)(H,20,22,24)
• InChIKey: CGMYZWCEKKWHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4136283
• LogD (pH = 7.4): 1.4043552
• Log P: 1.4137573
• 摩尔折射率: 101.1805 cm^3
• 极化性: 36.687843 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.31
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3