4-methyl-2-(pyridin-3-yl)-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 514489
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(C(=O)N2CCN(c3nccs3)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H18N6OS/c1-13-15(12-21-16(22-13)14-3-2-4-19-11-14)17(25)23-6-8-24(9-7-23)18-20-5-10-26-18/h2-5,10-12H,6-9H2,1H3
• InChIKey: JBMVLMOGJKUCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 4-methyl-2-pyridin-3-yl-5-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6993824
• LogD (pH = 7.4): 1.709341
• Log P: 1.7094692
• 摩尔折射率: 110.6701 cm^3
• 极化性: 37.682896 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.0
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3