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

• ChemBase编号: 651523
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N7O/c1-11-10-12(2)26-19(21-11)24-17(25-26)18(27)20-9-8-16-22-13(3)14-6-4-5-7-15(14)23-16/h10H,4-9H2,1-3H3,(H,20,27)
• InChIKey: BWGUWLUNILEEKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.775013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4201
• LogD (pH = 7.4): 2.4204364
• Log P: 2.4204423
• 摩尔折射率: 114.119 cm^3
• 极化性: 37.660145 Å^3
• 极化表面积: 97.96 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4