N-[(2-aminopyridin-3-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 754022
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCc1c(nccc1)N
• Canonical SMILES: Cc1nc(NCc2cccnc2N)cc(n1)C1CCNCC1
• InChI: InChI=1S/C16H22N6/c1-11-21-14(12-4-7-18-8-5-12)9-15(22-11)20-10-13-3-2-6-19-16(13)17/h2-3,6,9,12,18H,4-5,7-8,10H2,1H3,(H2,17,19)(H,20,21,22)
• InChIKey: UVFKYVFYDINMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(2-aminopyridin-3-yl)methyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.11329
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.173134
• LogD (pH = 7.4): -1.2636181
• Log P: 1.2924039
• 摩尔折射率: 90.3467 cm^3
• 极化性: 33.038784 Å^3
• 极化表面积: 88.75 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: 3
• Log P: 0.93
• LOG S: -1.16
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4