4-methyl-6-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 646176
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)C)N)CC2)scc2c1CCCC2
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H23N5OS/c1-12-10-15(21-18(19)20-12)22-6-8-23(9-7-22)17(24)16-14-5-3-2-4-13(14)11-25-16/h10-11H,2-9H2,1H3,(H2,19,20,21)
• InChIKey: NVTOZZHZODXUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1887764
• LogD (pH = 7.4): 2.3362145
• Log P: 3.026791
• 摩尔折射率: 102.0662 cm^3
• 极化性: 36.815807 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2