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

• ChemBase编号: 373560
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@@H](C(=O)N)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCC[C@@H]1C(=O)N)cccc2)C
• InChI: InChI=1S/C19H27N5O2/c1-3-4-10-22(2)19(26)17-15(24-12-6-5-9-16(24)21-17)13-23-11-7-8-14(23)18(20)25/h5-6,9,12,14H,3-4,7-8,10-11,13H2,1-2H3,(H2,20,25)/t14-/m1/s1
• InChIKey: BYDZVXKVFMGTOW-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6803255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08535554
• LogD (pH = 7.4): 0.87044835
• Log P: 0.9174835
• 摩尔折射率: 101.9231 cm^3
• 极化性: 38.396786 Å^3
• 极化表面积: 83.94 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: -0.24
• LOG S: -2.91
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 7