2-methyl-6-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 415253
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C19H23N3O2S/c1-12-20-16(9-18(23)21-12)13-5-4-8-22(10-13)19(24)15-11-25-17-7-3-2-6-14(15)17/h9,11,13H,2-8,10H2,1H3,(H,20,21,23)
• InChIKey: XBAIDWJZZTWSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9959505
• LogD (pH = 7.4): 3.995951
• Log P: 3.995962
• 摩尔折射率: 99.2727 cm^3
• 极化性: 36.981045 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2