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

• ChemBase编号: 591808
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H23N3O2S/c1-13-4-2-3-5-17(13)26-15-8-10-23(11-9-15)20(25)16-12-21-18(14-6-7-14)22-19(16)24/h2-5,12,14-15H,6-11H2,1H3,(H,21,22,24)
• InChIKey: GDJNJNTYWROEFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.242191
• LogD (pH = 7.4): 2.2315845
• Log P: 2.2423298
• 摩尔折射率: 103.8583 cm^3
• 极化性: 39.796696 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: 1.92
• LOG S: -3.53
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4