5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 709428
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(CN(C(=O)c2cnc(nc2)c2cnccc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C23H25N5O2/c1-23(2)16-27(11-12-28(23)19-8-4-5-9-20(19)30-3)22(29)18-14-25-21(26-15-18)17-7-6-10-24-13-17/h4-10,13-15H,11-12,16H2,1-3H3
• InChIKey: NYDAAMJXZZDPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5975463
• LogD (pH = 7.4): 2.6059897
• Log P: 2.6060987
• 摩尔折射率: 126.9171 cm^3
• 极化性: 44.33085 Å^3
• 极化表面积: 71.45 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: 1.71
• LOG S: -3.6
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4