dimethyl[2-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]amine

• ChemBase编号: 528651
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: N1(Cc2cnc(c3sccc3)nc2)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C18H26N4S/c1-21(2)10-8-16-6-3-4-9-22(16)14-15-12-19-18(20-13-15)17-7-5-11-23-17/h5,7,11-13,16H,3-4,6,8-10,14H2,1-2H3
• InChIKey: AUGCQIVGIUJEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(1-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.27203
• LogD (pH = 7.4): 0.37561354
• Log P: 2.89962
• 摩尔折射率: 108.2627 cm^3
• 极化性: 38.23568 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.78
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6