4-methoxy-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 777530
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(N2CCC(CC2)OCc2cnccc2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H21N5O2/c1-22-15-9-14(19-16(17)20-15)21-7-4-13(5-8-21)23-11-12-3-2-6-18-10-12/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H2,17,19,20)
• InChIKey: SOZLVZOKZSIGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[4-(3-pyridinylmethoxy)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.355412
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1231254
• LogD (pH = 7.4): 1.3854264
• Log P: 1.5068699
• 摩尔折射率: 89.8187 cm^3
• 极化性: 33.056557 Å^3
• 极化表面积: 86.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.63
• 极化表面积: 86.39 Å^2
• 可自由旋转的化学键: 5