dimethyl[1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]amine

• ChemBase编号: 837439
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(c2sccc2)ncc(CN2CCC(C(N(C)C)C)CC2)cn1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cnc(nc1)c1cccs1)C)C
• InChI: InChI=1S/C18H26N4S/c1-14(21(2)3)16-6-8-22(9-7-16)13-15-11-19-18(20-12-15)17-5-4-10-23-17/h4-5,10-12,14,16H,6-9,13H2,1-3H3
• InChIKey: ZTCFLCQRXMQWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]amine
• IUPAC传统名: dimethyl[1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]amine
• 别名: N,N-dimethyl-1-(1-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-4-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.586041
• LogD (pH = 7.4): -0.992639
• Log P: 2.842616
• 摩尔折射率: 108.2539 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5