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

• ChemBase编号: 565473
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc3c(c(n1)C)CCCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N7O/c1-11(2)16-8-15(25-19-21-10-22-26(16)19)18(27)20-9-17-23-12(3)13-6-4-5-7-14(13)24-17/h8,10-11H,4-7,9H2,1-3H3,(H,20,27)
• InChIKey: SDBHVRPIPSEJLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.658981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5034375
• LogD (pH = 7.4): 2.5035727
• Log P: 2.5035748
• 摩尔折射率: 113.7908 cm^3
• 极化性: 37.72908 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: 1.73
• LOG S: -3.34
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4