N-methyl-2-(methylsulfanyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 696648
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C19H30N4OS/c1-22(17(24)16-13-20-18(25-2)21-14-16)15-19(9-5-3-6-10-19)23-11-7-4-8-12-23/h13-14H,3-12,15H2,1-2H3
• InChIKey: GEWBBCGYKNGTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• 别名: N-methyl-2-(methylthio)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10882634
• LogD (pH = 7.4): 1.2556176
• Log P: 3.2467809
• 摩尔折射率: 105.3639 cm^3
• 极化性: 40.302525 Å^3
• 极化表面积: 49.33 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: 2.88
• LOG S: -4.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5