6-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 467465
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: C1(c2cc(ncn2)NCC2CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: c1ccc(cc1)CCN1CCCC(C1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H28N4/c1-2-5-17(6-3-1)10-12-25-11-4-7-18(15-25)14-22-21-13-20(19-8-9-19)23-16-24-21/h1-3,5-6,13,16,18-19H,4,7-12,14-15H2,(H,22,23,24)
• InChIKey: BMVDXCNOCGNPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07633443
• LogD (pH = 7.4): 1.7008177
• Log P: 3.5702355
• 摩尔折射率: 104.7582 cm^3
• 极化性: 39.460144 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.96
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7