6-chloro-N,N-dimethyl-3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 326957
• 分子式: C16H19ClN6OS2
• 平均质量: 410.94466
• 单一同位素质量: 410.07502894
• SMILES: c1(nc2n(c1CNCCSc1sc(nn1)C)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCSc1nnc(s1)C)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C16H19ClN6OS2/c1-10-20-21-16(26-10)25-7-6-18-8-12-14(15(24)22(2)3)19-13-5-4-11(17)9-23(12)13/h4-5,9,18H,6-8H2,1-3H3
• InChIKey: JZKXZSUMJBIEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1654421
• LogD (pH = 7.4): 0.5684807
• Log P: 1.2784002
• 摩尔折射率: 108.6628 cm^3
• 极化性: 40.173122 Å^3
• 极化表面积: 75.42 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -4.88
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7