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

• ChemBase编号: 566813
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H29N7O2/c1-15-16-4-2-3-5-17(16)23-19(22-15)6-7-21-20(28)18-14-27(25-24-18)9-8-26-10-12-29-13-11-26/h14H,2-13H2,1H3,(H,21,28)
• InChIKey: VIYBZDHGZRIYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724411
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.06701888
• LogD (pH = 7.4): 0.8370115
• Log P: 0.87778056
• 摩尔折射率: 121.152 cm^3
• 极化性: 41.3426 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.7
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7