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

• ChemBase编号: 594056
• 分子式: C19H23N3S
• 平均质量: 325.47102
• 单一同位素质量: 325.16126875
• SMILES: n1(c(CN(Cc2cscc2)C(CC)C)ccc1)c1cnccc1
• Canonical SMILES: CCC(N(Cc1cccn1c1cccnc1)Cc1cscc1)C
• InChI: InChI=1S/C19H23N3S/c1-3-16(2)21(13-17-8-11-23-15-17)14-19-7-5-10-22(19)18-6-4-9-20-12-18/h4-12,15-16H,3,13-14H2,1-2H3
• InChIKey: ISQYJYMLDCFIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[1-(pyridin-3-yl)pyrrol-2-yl]methyl}(sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0502013
• LogD (pH = 7.4): 2.885924
• Log P: 4.37931
• 摩尔折射率: 107.4835 cm^3
• 极化性: 38.26001 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7