N,4-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 650183
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C18H26N6OS/c1-12-11-26-16(20-12)14(3)23(5)17(25)15-10-19-18(21-13(15)2)24-8-6-22(4)7-9-24/h10-11,14H,6-9H2,1-5H3
• InChIKey: UXILKZVPHGGKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N,4-dimethyl-2-(4-methylpiperazin-1-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3995806
• LogD (pH = 7.4): 1.0700718
• Log P: 1.2696142
• 摩尔折射率: 104.8437 cm^3
• 极化性: 38.967045 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 2.01
• LOG S: -3.65
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4