N-benzyl-5-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 354016
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(ncc(CN2CCC(c3ncncc3)CC2)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C21H24N6/c1-2-4-17(5-3-1)12-23-21-24-13-18(14-25-21)15-27-10-7-19(8-11-27)20-6-9-22-16-26-20/h1-6,9,13-14,16,19H,7-8,10-12,15H2,(H,23,24,25)
• InChIKey: BMZSQRAJAUPRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-[(4-pyrimidin-4-ylpiperidin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13594975
• LogD (pH = 7.4): 1.8492447
• Log P: 2.3447316
• 摩尔折射率: 109.0694 cm^3
• 极化性: 40.687435 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.73
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6