N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 701835
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H24N6/c1-11-8-18-15(19-11)10-22(3)16-7-14(20-12(2)21-16)13-5-4-6-17-9-13/h7-8,13,17H,4-6,9-10H2,1-3H3,(H,18,19)
• InChIKey: GORKFHCKEMSESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.000637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.373573
• LogD (pH = 7.4): -0.602611
• Log P: 1.6834275
• 摩尔折射率: 88.4438 cm^3
• 极化性: 33.219543 Å^3
• 极化表面积: 69.73 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: 1.31
• LOG S: -1.5
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4