2-methyl-5-(3-methylphenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 350377
• 分子式: C27H27N5O
• 平均质量: 437.53618
• 单一同位素质量: 437.22156051
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C27H27N5O/c1-19-7-3-8-21(15-19)25-17-28-20(2)30-26(25)23-10-5-13-31(18-23)27(33)22-9-4-11-24(16-22)32-14-6-12-29-32/h3-4,6-9,11-12,14-17,23H,5,10,13,18H2,1-2H3
• InChIKey: XOHYJBITZYIJSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5191636
• LogD (pH = 7.4): 4.519344
• Log P: 4.519346
• 摩尔折射率: 130.9913 cm^3
• 极化性: 51.04438 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: 4.02
• LOG S: -7.52
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4