5-(4-methyl-2-phenylpiperazine-1-carbonyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 338608
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H21N5O/c1-25-10-11-26(19(15-25)16-6-3-2-4-7-16)21(27)18-13-23-20(24-14-18)17-8-5-9-22-12-17/h2-9,12-14,19H,10-11,15H2,1H3
• InChIKey: DGUXUCPRDMBIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-2-phenylpiperazine-1-carbonyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(4-methyl-2-phenylpiperazine-1-carbonyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 5-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.809907
• LogD (pH = 7.4): 1.9507444
• Log P: 2.0270348
• 摩尔折射率: 115.1812 cm^3
• 极化性: 40.361294 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3