6-methyl-N4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 593625
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(nc(cc1NC1CCN(Cc2ncccc2)CC1)C)N
• Canonical SMILES: Cc1cc(NC2CCN(CC2)Cc2ccccn2)nc(n1)N
• InChI: InChI=1S/C16H22N6/c1-12-10-15(21-16(17)19-12)20-13-5-8-22(9-6-13)11-14-4-2-3-7-18-14/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H3,17,19,20,21)
• InChIKey: PKPOVXNDOMABFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.04418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.900661
• LogD (pH = 7.4): -0.2992498
• Log P: 0.7132801
• 摩尔折射率: 89.8521 cm^3
• 极化性: 33.11679 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: 0.32
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4