4-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 385745
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H21N7O2/c1-2-16-24-15(26-28-16)10-22-19-13-7-8-21-9-14(13)23-18(25-19)12-5-3-11(4-6-12)17(20)27/h3-6,21H,2,7-10H2,1H3,(H2,20,27)(H,22,23,25)
• InChIKey: VPGQXJMEKFKLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.996914
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.60017574
• LogD (pH = 7.4): 1.1551579
• Log P: 1.9523256
• 摩尔折射率: 117.5615 cm^3
• 极化性: 39.19511 Å^3
• 极化表面积: 131.85 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: 7
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.95
• 极化表面积: 131.85 Å^2
• 可自由旋转的化学键: 6