4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 361520
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccnc1N
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ccnc(n2)N)C)ccc1OC
• InChI: InChI=1S/C20H29N5O2/c1-24(12-9-15-6-7-17(26-2)18(13-15)27-3)16-5-4-11-25(14-16)19-8-10-22-20(21)23-19/h6-8,10,13,16H,4-5,9,11-12,14H2,1-3H3,(H2,21,22,23)
• InChIKey: JQQWDDHTPRRKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.829128
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8519192
• LogD (pH = 7.4): 0.57703835
• Log P: 2.7840977
• 摩尔折射率: 109.6351 cm^3
• 极化性: 40.89738 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.77
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 7