N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 541094
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(nc2n(c1CNCCN1CC(c3c(C)cccc3)CC1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCN1CCC(C1)c1ccccc1C)cccc2)C
• InChI: InChI=1S/C27H37N5O/c1-4-5-15-30(3)27(33)26-24(32-16-9-8-12-25(32)29-26)19-28-14-18-31-17-13-22(20-31)23-11-7-6-10-21(23)2/h6-12,16,22,28H,4-5,13-15,17-20H2,1-3H3
• InChIKey: BHFLCFWAYBGEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49634796
• LogD (pH = 7.4): 2.2031958
• Log P: 3.6822813
• 摩尔折射率: 136.6032 cm^3
• 极化性: 51.843864 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.39
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 8