2-(methylsulfanyl)-5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 523500
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3OS/c1-27-22-23-12-16(13-24-22)14-25-11-5-8-18(15-25)21(26)20-10-4-7-17-6-2-3-9-19(17)20/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3
• InChIKey: AQBKTWSCMAYMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyrimidine
• 别名: (1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.281145
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.667814
• LogD (pH = 7.4): 4.0952997
• Log P: 4.2708693
• 摩尔折射率: 112.4651 cm^3
• 极化性: 44.344124 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.06
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4