5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 654040
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H23N5OS/c1-25-18-20-9-15(10-21-18)17(24)23-7-2-3-14(12-23)16-19-6-8-22(16)11-13-4-5-13/h6,8-10,13-14H,2-5,7,11-12H2,1H3
• InChIKey: PXRIUHJOKMBBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4225487
• LogD (pH = 7.4): 2.0604053
• Log P: 2.0891888
• 摩尔折射率: 100.1754 cm^3
• 极化性: 37.750732 Å^3
• 极化表面积: 63.91 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: 0.86
• LOG S: -2.54
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5