6-{[(2,2-dimethylcyclopentyl)amino]methyl}-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 492754
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c2[nH]c(=O)cc(n2)CNC2C(CCC2)(C)C)c2c(sc1)CCCC2
• Canonical SMILES: O=c1cc(CNC2CCCC2(C)C)nc([nH]1)c1csc2c1CCCC2
• InChI: InChI=1S/C20H27N3OS/c1-20(2)9-5-8-17(20)21-11-13-10-18(24)23-19(22-13)15-12-25-16-7-4-3-6-14(15)16/h10,12,17,21H,3-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: XNFVYJFFIFGVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2,2-dimethylcyclopentyl)amino]methyl}-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{[(2,2-dimethylcyclopentyl)amino]methyl}-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3H-pyrimidin-4-one
• 别名: 6-{[(2,2-dimethylcyclopentyl)amino]methyl}-2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.481345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2522326
• LogD (pH = 7.4): 2.7047892
• Log P: 3.65422
• 摩尔折射率: 103.6241 cm^3
• 极化性: 39.30407 Å^3
• 极化表面积: 53.49 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: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.18
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4