N-butyl-N-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 670966
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(c(n2c(n1)cccc2)CN1CCSCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCSCC1)cccc2)C
• InChI: InChI=1S/C18H26N4OS/c1-3-4-8-20(2)18(23)17-15(14-21-10-12-24-13-11-21)22-9-6-5-7-16(22)19-17/h5-7,9H,3-4,8,10-14H2,1-2H3
• InChIKey: AKCIMHXNOYJOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-(4-thiomorpholinylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5386843
• LogD (pH = 7.4): 1.8608365
• Log P: 1.9898479
• 摩尔折射率: 102.0901 cm^3
• 极化性: 38.398033 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.29
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4