3-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 736502
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(NC(=O)CCNCCc2nc3c(c(n2)C)CCCC3)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H23N5OS/c1-12-13-4-2-3-5-14(13)21-15(20-12)6-8-18-9-7-16(23)22-17-19-10-11-24-17/h10-11,18H,2-9H2,1H3,(H,19,22,23)
• InChIKey: BNVGVSLMVSKHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.776947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9148698
• LogD (pH = 7.4): 0.6214193
• Log P: 2.0992115
• 摩尔折射率: 95.5733 cm^3
• 极化性: 36.042484 Å^3
• 极化表面积: 79.8 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7