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

• ChemBase编号: 581475
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(c(nns1)CC)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCc1nnsc1C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c1-3-12-15(23-21-20-12)16(22)17-9-8-14-18-10(2)11-6-4-5-7-13(11)19-14/h3-9H2,1-2H3,(H,17,22)
• InChIKey: PVNZLRPEJQKCFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.458072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2861886
• LogD (pH = 7.4): 2.2861829
• Log P: 2.2865343
• 摩尔折射率: 90.4705 cm^3
• 极化性: 33.496773 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.85
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5