2-(2-methyl-6-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 442524
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C19H26N4S/c1-14-4-3-5-18(12-14)24-17-7-10-23(11-8-17)19-13-16(6-9-20)21-15(2)22-19/h3-5,12-13,17H,6-11,20H2,1-2H3
• InChIKey: XXIXJALEUCSTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(2-methyl-6-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}pyrimidin-4-yl)ethanamine
• 别名: 2-(2-methyl-6-{4-[(3-methylphenyl)thio]piperidin-1-yl}pyrimidin-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2701162
• LogD (pH = 7.4): 1.4817133
• Log P: 3.6214743
• 摩尔折射率: 104.1589 cm^3
• 极化性: 39.464195 Å^3
• 极化表面积: 55.04 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.12
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5