5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 678451
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N7O/c1-10-6-11(2)25-18(22-10)23-16(24-25)17(26)21-9-15-12(3)20-8-13-7-19-5-4-14(13)15/h6,8,19H,4-5,7,9H2,1-3H3,(H,21,26)
• InChIKey: WMNAITZEAODXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.156144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3910148
• LogD (pH = 7.4): -0.79087454
• Log P: 0.7076454
• 摩尔折射率: 110.5869 cm^3
• 极化性: 36.453506 Å^3
• 极化表面积: 97.1 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -1.65
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 3