5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-4-phenylpyrimidin-2-amine

• ChemBase编号: 738460
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(C(=O)N2CC(CSC)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C18H22N4OS/c1-24-12-13-6-5-9-22(11-13)17(23)15-10-20-18(19)21-16(15)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: JZGHFNMRMXVJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-4-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-4-phenylpyrimidin-2-amine
• 别名: 5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-4-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.807054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6880286
• LogD (pH = 7.4): 2.6892438
• Log P: 2.6892593
• 摩尔折射率: 100.1278 cm^3
• 极化性: 38.694344 Å^3
• 极化表面积: 72.11 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: 1.5
• LOG S: -2.98
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4