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

• ChemBase编号: 385104
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C24H29N5O/c1-15(2)21-12-22(28-27-21)24(30)29-10-6-9-19(14-29)23-20(13-25-17(4)26-23)18-8-5-7-16(3)11-18/h5,7-8,11-13,15,19H,6,9-10,14H2,1-4H3,(H,27,28)
• InChIKey: REUMNARICBFDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.722268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.093918
• LogD (pH = 7.4): 4.0921626
• Log P: 4.09417
• 摩尔折射率: 119.9874 cm^3
• 极化性: 46.19212 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -7.22
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3