N-ethyl-5-({4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 743684
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(ncc(CN2CCC(Sc3ccc(cc3)C)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4S/c1-3-20-19-21-12-16(13-22-19)14-23-10-8-18(9-11-23)24-17-6-4-15(2)5-7-17/h4-7,12-13,18H,3,8-11,14H2,1-2H3,(H,20,21,22)
• InChIKey: MLRNOOHXNQIEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[(4-methylphenyl)thio]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95152086
• LogD (pH = 7.4): 2.685785
• Log P: 3.2434695
• 摩尔折射率: 105.5729 cm^3
• 极化性: 39.62278 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.68
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6