N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 564227
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-14-22-18(15-7-9-21-10-8-15)12-20(23-14)24(2)13-17-11-16-5-3-4-6-19(16)25-17/h3-6,12,15,17,21H,7-11,13H2,1-2H3
• InChIKey: RAAAEGICBNBBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15140377
• LogD (pH = 7.4): 0.79399323
• Log P: 3.2917006
• 摩尔折射率: 100.6439 cm^3
• 极化性: 38.19652 Å^3
• 极化表面积: 50.28 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: 2.63
• LOG S: -2.91
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4