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

• ChemBase编号: 512833
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H29N7O/c1-15-16-7-3-4-8-17(16)23-19(22-15)13-21-20(28)18-14-27(25-24-18)12-11-26-9-5-2-6-10-26/h14H,2-13H2,1H3,(H,21,28)
• InChIKey: XUUKQHMMPLXWAH-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]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.480912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2033619
• LogD (pH = 7.4): 0.5648737
• Log P: 1.7749044
• 摩尔折射率: 119.5201 cm^3
• 极化性: 40.623325 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.4
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6