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

• ChemBase编号: 473051
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1(ncc(CN(C(c2sccc2)C)C)cn1)c1occc1
• Canonical SMILES: CC(c1cccs1)N(Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C16H17N3OS/c1-12(15-6-4-8-21-15)19(2)11-13-9-17-16(18-10-13)14-5-3-7-20-14/h3-10,12H,11H2,1-2H3
• InChIKey: BLYUXKMVKVIKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1515722
• LogD (pH = 7.4): 2.888775
• Log P: 3.433072
• 摩尔折射率: 94.9883 cm^3
• 极化性: 32.8253 Å^3
• 极化表面积: 42.16 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: 2.76
• LOG S: -2.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5