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

• ChemBase编号: 343430
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1csc(n1)C)c1cccc(c1)C
• InChI: InChI=1S/C22H24N4OS/c1-14-6-4-7-17(10-14)19-11-23-15(2)24-21(19)18-8-5-9-26(12-18)22(27)20-13-28-16(3)25-20/h4,6-7,10-11,13,18H,5,8-9,12H2,1-3H3
• InChIKey: VGYMLWZRCDFUMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7042062
• LogD (pH = 7.4): 3.7043335
• Log P: 3.7043352
• 摩尔折射率: 111.9067 cm^3
• 极化性: 43.467506 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -6.15
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3