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

• ChemBase编号: 478728
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c2[nH]c(=O)cc(n2)CNC(COC)C)c2c(sc1)CCCC2
• Canonical SMILES: COCC(NCc1cc(=O)[nH]c(n1)c1csc2c1CCCC2)C
• InChI: InChI=1S/C17H23N3O2S/c1-11(9-22-2)18-8-12-7-16(21)20-17(19-12)14-10-23-15-6-4-3-5-13(14)15/h7,10-11,18H,3-6,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: VTQZHRZYGZMVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1-methoxypropan-2-yl)amino]methyl}-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{[(1-methoxypropan-2-yl)amino]methyl}-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3H-pyrimidin-4-one
• 别名: 6-{[(2-methoxy-1-methylethyl)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: 9.075569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.029855818
• LogD (pH = 7.4): 1.7544544
• Log P: 2.2619681
• 摩尔折射率: 93.8035 cm^3
• 极化性: 35.21634 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.15
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6