N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 426063
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H16N6OS/c1-11-14(9-19-15(21-11)12-3-2-4-18-7-12)16(24)20-8-13-10-23-5-6-25-17(23)22-13/h2-4,7,9-10H,5-6,8H2,1H3,(H,20,24)
• InChIKey: NIPXVVQZFTZERT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2033631
• LogD (pH = 7.4): 1.2534356
• Log P: 1.2541038
• 摩尔折射率: 106.9514 cm^3
• 极化性: 36.71878 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.21
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4