2-cyclopropyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 727897
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C15H17N5OS/c1-9-12(7-16-13(18-9)10-2-3-10)14(21)17-6-11-8-20-4-5-22-15(20)19-11/h7-8,10H,2-6H2,1H3,(H,17,21)
• InChIKey: FUTXFJMRGTYFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.374043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3172067
• LogD (pH = 7.4): 1.359165
• Log P: 1.3597285
• 摩尔折射率: 85.7208 cm^3
• 极化性: 32.08042 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4