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

• ChemBase编号: 595667
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN1CCOCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCOCC1)cccc2)C
• InChI: InChI=1S/C18H26N4O2/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: HJRUIUJECVCYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0051781
• LogD (pH = 7.4): 1.4018449
• Log P: 1.4101887
• 摩尔折射率: 95.8045 cm^3
• 极化性: 36.031876 Å^3
• 极化表面积: 50.08 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: 0.53
• LOG S: -2.06
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6