4-(4-{[2-(dimethylcarbamoyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 324995
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(nc2c(c1NCCC(=O)N(C)C)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(N(C)C)CCNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H24N6O2/c1-25(2)16(26)8-10-22-19-14-7-9-21-11-15(14)23-18(24-19)13-5-3-12(4-6-13)17(20)27/h3-6,21H,7-11H2,1-2H3,(H2,20,27)(H,22,23,24)
• InChIKey: BAJBWCFDIMOVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(dimethylcarbamoyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[2-(dimethylcarbamoyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[3-(dimethylamino)-3-oxopropyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997981
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0863578
• LogD (pH = 7.4): -0.33095646
• Log P: 0.4679664
• 摩尔折射率: 116.1541 cm^3
• 极化性: 39.44413 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.23
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 6