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

• ChemBase编号: 345790
• 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(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-4-3-5-17(10-13)25-16-6-8-22(9-7-16)18(23)11-15-12-20-14(2)21-19(15)24/h3-5,10,12,16H,6-9,11H2,1-2H3,(H,20,21,24)
• InChIKey: KCFTWJUBPZYZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-(2-{4-[(3-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): 1.3950628
• LogD (pH = 7.4): 1.3895888
• Log P: 1.3951681
• 摩尔折射率: 101.0083 cm^3
• 极化性: 38.68246 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