1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 823986
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(NCc2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1CNC1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H29N5/c1-16-14-22-10-6-18(16)15-24-19-8-12-26(13-9-19)21-23-11-7-20(25-21)17-4-2-3-5-17/h6-7,10-11,14,17,19,24H,2-5,8-9,12-13,15H2,1H3
• InChIKey: WFJWUYSOVWIAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• 别名: 1-(4-cyclopentylpyrimidin-2-yl)-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11817204
• LogD (pH = 7.4): 1.2377441
• Log P: 3.3008494
• 摩尔折射率: 105.9429 cm^3
• 极化性: 40.38956 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -2.69
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5