5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 470288
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ncccc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H27N5/c1-4-17-14-23(9-10-24(17)15(2)3)13-16-11-21-19(22-12-16)18-7-5-6-8-20-18/h5-8,11-12,15,17H,4,9-10,13-14H2,1-3H3
• InChIKey: OLRISSYBLVFZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine
• 别名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30642724
• LogD (pH = 7.4): 1.3406171
• Log P: 2.974713
• 摩尔折射率: 108.3075 cm^3
• 极化性: 38.69845 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.84
• LOG S: -2.14
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5