4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase编号: 336931
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1sc(nc1C)C)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4OS/c1-14-7-5-8-18(11-14)20-12-24-16(3)26-21(20)19-9-6-10-27(13-19)23(28)22-15(2)25-17(4)29-22/h5,7-8,11-12,19H,6,9-10,13H2,1-4H3
• InChIKey: OBEYLWRGJLMXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.21
• LOG S: -6.47
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.69133
• LogD (pH = 7.4): 3.6915438
• Log P: 3.6915464
• 摩尔折射率: 116.6543 cm^3
• 极化性: 45.2303 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0