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

• ChemBase编号: 495890
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCNC(C1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H21N5O/c1-15-18(13-24-20(25-15)17-8-5-9-22-12-17)21(27)26-11-10-23-19(14-26)16-6-3-2-4-7-16/h2-9,12-13,19,23H,10-11,14H2,1H3
• InChIKey: USYROGHMOKLSRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10206789
• LogD (pH = 7.4): 1.603294
• Log P: 1.8198068
• 摩尔折射率: 114.478 cm^3
• 极化性: 40.28236 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3