4-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 770352
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(N2CCC(Cn3cncc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C14H20N6O/c1-21-13-8-12(17-14(15)18-13)20-5-2-11(3-6-20)9-19-7-4-16-10-19/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H2,15,17,18)
• InChIKey: HJQJZYRJQXWOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.35564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44284585
• LogD (pH = 7.4): 1.225145
• Log P: 1.4145725
• 摩尔折射率: 83.078 cm^3
• 极化性: 30.00814 Å^3
• 极化表面积: 82.09 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: 1
• Log P: 2.01
• LOG S: -3.02
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 4