(furan-2-ylmethyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 583639
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: n1(c(CN(Cc2cscc2)Cc2occc2)ccc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)n1cccc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C19H18N4OS/c1-4-17(23(9-1)19-20-7-3-8-21-19)13-22(12-16-6-11-25-15-16)14-18-5-2-10-24-18/h1-11,15H,12-14H2
• InChIKey: QNUZLXWRWDQEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl](3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0106418
• LogD (pH = 7.4): 3.572219
• Log P: 3.8410728
• 摩尔折射率: 109.5628 cm^3
• 极化性: 37.60051 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.33
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7