(2S,4S)-4-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 549209
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1c(nc2n1cccc2)c1ccc(cc1)OC)N
• InChI: InChI=1S/C21H25N5O2/c1-23-21(27)17-11-15(22)12-25(17)13-18-20(14-6-8-16(28-2)9-7-14)24-19-5-3-4-10-26(18)19/h3-10,15,17H,11-13,22H2,1-2H3,(H,23,27)/t15-,17-/m0/s1
• InChIKey: SDAHFJXAMSZZNY-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.579471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5576627
• LogD (pH = 7.4): -1.1926932
• Log P: 0.75424284
• 摩尔折射率: 108.6492 cm^3
• 极化性: 43.181713 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.17
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5