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

• ChemBase编号: 776405
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H23N7OS/c1-12-14(10-19-16(20-12)23-5-3-22(2)4-6-23)15(25)18-9-13-11-24-7-8-26-17(24)21-13/h10-11H,3-9H2,1-2H3,(H,18,25)
• InChIKey: XZXUZQQHFCBWJW-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-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0309259
• LogD (pH = 7.4): 0.4810614
• Log P: 0.68177927
• 摩尔折射率: 104.1219 cm^3
• 极化性: 38.5065 Å^3
• 极化表面积: 79.18 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: 0.77
• LOG S: -2.58
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4