dimethyl[(4-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 828389
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)c2cnc(nc2)SC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C20H26N4OS/c1-23(2)14-15-7-9-16(10-8-15)18-6-4-5-11-24(18)19(25)17-12-21-20(26-3)22-13-17/h7-10,12-13,18H,4-6,11,14H2,1-3H3
• InChIKey: JQYCCGBOVYQADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(4-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-[4-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2-piperidinyl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.073784836
• LogD (pH = 7.4): 1.7040457
• Log P: 3.230734
• 摩尔折射率: 109.2665 cm^3
• 极化性: 41.411026 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: 2.1
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5