1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 795343
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(C(=O)NC)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCC(C1)C(=O)NC)cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-10-23(3)20(27)18-16(25-11-7-6-8-17(25)22-18)14-24-12-9-15(13-24)19(26)21-2/h6-8,11,15H,4-5,9-10,12-14H2,1-3H3,(H,21,26)
• InChIKey: GGLXXZFRJMTTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)-N-methylpyrrolidine-3-carboxamide
• 别名: N-butyl-N-methyl-3-({3-[(methylamino)carbonyl]pyrrolidin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.277586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.742584
• LogD (pH = 7.4): 0.030323349
• Log P: 0.82987195
• 摩尔折射率: 107.0758 cm^3
• 极化性: 40.23531 Å^3
• 极化表面积: 69.95 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.22
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 7