2-methyl-5-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 634924
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-5-3-4-6-17(13)25-16-7-9-22(10-8-16)18(23)11-15-12-20-14(2)21-19(15)24/h3-6,12,16H,7-11H2,1-2H3,(H,20,21,24)
• InChIKey: ROQFFTUAYVQNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-(2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3950623
• LogD (pH = 7.4): 1.3895888
• Log P: 1.3951681
• 摩尔折射率: 101.0083 cm^3
• 极化性: 38.6827 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4