6-(2-aminoethyl)-2-[4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 686909
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(nc(sc1C)C)C(N(Cc1ccc(c2[nH]c(=O)cc(n2)CCN)cc1)C)C
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C21H27N5OS/c1-13(20-14(2)28-15(3)23-20)26(4)12-16-5-7-17(8-6-16)21-24-18(9-10-22)11-19(27)25-21/h5-8,11,13H,9-10,12,22H2,1-4H3,(H,24,25,27)
• InChIKey: FZSZXYRYKAGHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-2-[4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-aminoethyl)-2-[4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-aminoethyl)-2-(4-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.970341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4949431
• LogD (pH = 7.4): -0.10385113
• Log P: 1.3375672
• 摩尔折射率: 115.7383 cm^3
• 极化性: 43.629593 Å^3
• 极化表面积: 83.61 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: 2
• Log P: 1.3
• LOG S: -3.21
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7