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

• ChemBase编号: 424003
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c(nc(s1)NC)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H23N5OS/c1-10-12-6-4-5-7-13(12)22-14(20-10)8-9-19-16(23)15-11(2)21-17(18-3)24-15/h4-9H2,1-3H3,(H,18,21)(H,19,23)
• InChIKey: OSHAYJSVHPKCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(methylamino)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(methylamino)-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-2-(methylamino)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.378679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1454108
• LogD (pH = 7.4): 2.1459477
• Log P: 2.1459546
• 摩尔折射率: 96.4211 cm^3
• 极化性: 35.45971 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: 1.86
• LOG S: -3.31
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5