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

• ChemBase编号: 636550
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(nc(sc1)NC)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CNc1scc(n1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c1-10-11-5-3-4-6-12(11)20-14(19-10)7-8-18-15(22)13-9-23-16(17-2)21-13/h9H,3-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: DHWICVWYZWJBQY-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]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.158393
• LogD (pH = 7.4): 2.1587386
• Log P: 2.1587431
• 摩尔折射率: 91.6735 cm^3
• 极化性: 33.703426 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5