N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 657083
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H21N7O2/c26-17-13-5-1-2-6-14(13)21-16(22-17)9-20-18(27)15-11-25(24-23-15)10-12-4-3-7-19-8-12/h1-2,5-6,11-12,19H,3-4,7-10H2,(H,20,27)(H,21,22,26)
• InChIKey: UVEKQZQOPDZINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.567484
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.125993
• LogD (pH = 7.4): -2.5588357
• Log P: -0.69496214
• 摩尔折射率: 112.6279 cm^3
• 极化性: 37.017498 Å^3
• 极化表面积: 113.3 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: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.4
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 5