4-methoxy-6-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 447909
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(N2CCC(Oc3c(OC)cccc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C17H22N4O3/c1-22-13-5-3-4-6-14(13)24-12-7-9-21(10-8-12)15-11-16(23-2)20-17(18)19-15/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,20)
• InChIKey: MSUSLNMQODZDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[4-(2-methoxyphenoxy)-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): 1.2098321
• LogD (pH = 7.4): 2.4128063
• Log P: 2.5334232
• 摩尔折射率: 93.3349 cm^3
• 极化性: 34.623722 Å^3
• 极化表面积: 82.73 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: 3.02
• LOG S: -4.19
• 极化表面积: 82.73 Å^2
• 可自由旋转的化学键: 5