4-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase编号: 414473
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C24H29N5O/c1-5-20-13-22(28(4)27-20)24(30)29-11-7-10-19(15-29)23-21(14-25-17(3)26-23)18-9-6-8-16(2)12-18/h6,8-9,12-14,19H,5,7,10-11,15H2,1-4H3
• InChIKey: XRKGLMUVCOWQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-{1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5928757
• LogD (pH = 7.4): 3.5930927
• Log P: 3.5930953
• 摩尔折射率: 130.6289 cm^3
• 极化性: 46.11029 Å^3
• 极化表面积: 63.91 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: 2.91
• LOG S: -6.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3