2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 441783
• 分子式: C15H20N6OS2
• 平均质量: 364.4889
• 单一同位素质量: 364.11400129
• SMILES: s1c(nnc1N)SCC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H20N6OS2/c1-9-10-4-2-3-5-11(10)19-12(18-9)6-7-17-13(22)8-23-15-21-20-14(16)24-15/h2-8H2,1H3,(H2,16,20)(H,17,22)
• InChIKey: SRNXBTQKADGCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.1958885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3345929
• LogD (pH = 7.4): 1.3349321
• Log P: 1.3349365
• 摩尔折射率: 97.8831 cm^3
• 极化性: 36.15749 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.51
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 6