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

• ChemBase编号: 844500
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: N1(c2ncccc2)CC(CNc2nc(c3ncccc3)ccn2)CCC1
• Canonical SMILES: c1ccc(nc1)N1CCCC(C1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N6/c1-3-10-21-17(7-1)18-9-12-23-20(25-18)24-14-16-6-5-13-26(15-16)19-8-2-4-11-22-19/h1-4,7-12,16H,5-6,13-15H2,(H,23,24,25)
• InChIKey: ZUVSZPNYIJPXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-2-yl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-(2-pyridinyl)-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.436524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3142965
• LogD (pH = 7.4): 3.155277
• Log P: 3.1994221
• 摩尔折射率: 103.9228 cm^3
• 极化性: 39.91496 Å^3
• 极化表面积: 66.83 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: 2.09
• LOG S: -4.78
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5