3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}benzonitrile

• ChemBase编号: 575908
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: n1c(N2CCN(CC2)CCO)ncc(c1c1ccc(cc1)C)c1cc(C#N)ccc1
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1cccc(c1)C#N
• InChI: InChI=1S/C24H25N5O/c1-18-5-7-20(8-6-18)23-22(21-4-2-3-19(15-21)16-25)17-26-24(27-23)29-11-9-28(10-12-29)13-14-30/h2-8,15,17,30H,9-14H2,1H3
• InChIKey: MTGKGVMOOWFGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}benzonitrile
• IUPAC传统名: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}benzonitrile
• 别名: 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2822297
• LogD (pH = 7.4): 3.8063204
• Log P: 4.0434017
• 摩尔折射率: 120.1025 cm^3
• 极化性: 47.71406 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.45
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5