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

• ChemBase编号: 432069
• 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)N(Cc1nonc1C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)Cc1nonc1C
• InChI: InChI=1S/C19H21N7O2/c1-11-16(25-28-24-11)10-26(2)19-14-7-8-21-9-15(14)22-18(23-19)13-5-3-12(4-6-13)17(20)27/h3-6,21H,7-10H2,1-2H3,(H2,20,27)
• InChIKey: LREKRXDLHUDMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{methyl[(4-methyl-1,2,5-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: 13.997648
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.99679536
• LogD (pH = 7.4): 0.75849605
• Log P: 1.5516621
• 摩尔折射率: 117.0418 cm^3
• 极化性: 39.198772 Å^3
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.34
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 5