2-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 752290
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H21N3O2S/c1-12-5-3-4-6-16(12)24-14-7-9-21(10-8-14)18(23)15-11-19-13(2)20-17(15)22/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,22)
• InChIKey: DJJVYSUXDXPBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4624132
• LogD (pH = 7.4): 1.4532334
• Log P: 1.4625337
• 摩尔折射率: 96.4591 cm^3
• 极化性: 36.842823 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3