4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 823228
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cc(nc1N)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2cc(C)nc(n2)N)C)ccc1OC
• InChI: InChI=1S/C21H31N5O2/c1-15-12-20(24-21(22)23-15)26-10-5-6-17(14-26)25(2)11-9-16-7-8-18(27-3)19(13-16)28-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H2,22,23,24)
• InChIKey: XZHRTXPNCSJEDG-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)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.0205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2537775
• LogD (pH = 7.4): 0.27109852
• Log P: 2.915468
• 摩尔折射率: 114.2266 cm^3
• 极化性: 42.660473 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: 2.65
• LOG S: -3.27
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 7