6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 779960
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1c(C)nc2n1ccs2)Cc1cccnc1
• InChI: InChI=1S/C18H19N5O2S/c1-12-16(23-7-8-26-18(23)20-12)17(25)22(10-13-3-2-6-19-9-13)11-14-4-5-15(24)21-14/h2-3,6-9,14H,4-5,10-11H2,1H3,(H,21,24)/t14-/m0/s1
• InChIKey: BSYQDGJFQWCDKC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.685317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11503568
• LogD (pH = 7.4): -0.042972032
• Log P: -0.04195202
• 摩尔折射率: 109.268 cm^3
• 极化性: 36.863567 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.08
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5