4-[7-(1-carbamoylcyclopropanecarbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 784775
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: C1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccc(C(=O)N)cc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H19N5O4/c20-14(25)10-1-3-11(4-2-10)15-22-13-9-24(8-5-12(13)16(26)23-15)18(28)19(6-7-19)17(21)27/h1-4H,5-9H2,(H2,20,25)(H2,21,27)(H,22,23,26)
• InChIKey: BXCQLJZUUMNTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-carbamoylcyclopropanecarbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(1-carbamoylcyclopropanecarbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-(7-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.996569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.071012
• LogD (pH = 7.4): -1.0804939
• Log P: -1.0708874
• 摩尔折射率: 100.5245 cm^3
• 极化性: 37.273518 Å^3
• 极化表面积: 147.95 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: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.41
• 极化表面积: 152.24 Å^2
• 可自由旋转的化学键: 4