N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 643173
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H27N7O/c1-12-15-4-2-3-5-16(15)23-18(22-12)10-21-19(27)17-11-26(25-24-17)14-8-6-13(20)7-9-14/h11,13-14H,2-10,20H2,1H3,(H,21,27)/t13-,14+
• InChIKey: CLEPSIPZPZEABD-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9801787
• LogD (pH = 7.4): -1.5971485
• Log P: 1.0066308
• 摩尔折射率: 113.7002 cm^3
• 极化性: 38.787235 Å^3
• 极化表面积: 111.61 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: 2
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4