(pyridin-3-ylmethyl)(quinolin-4-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 681789
• 分子式: C21H19N3S
• 平均质量: 345.46066
• 单一同位素质量: 345.12996862
• SMILES: c1(cscc1)CN(Cc1c2c(ncc1)cccc2)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccnc2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C21H19N3S/c1-2-6-21-20(5-1)19(7-10-23-21)15-24(14-18-8-11-25-16-18)13-17-4-3-9-22-12-17/h1-12,16H,13-15H2
• InChIKey: DLQUYERYLNVKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-3-ylmethyl)(quinolin-4-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (pyridin-3-ylmethyl)(quinolin-4-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (pyridin-3-ylmethyl)(quinolin-4-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6884441
• LogD (pH = 7.4): 3.4443812
• Log P: 4.084013
• 摩尔折射率: 102.6961 cm^3
• 极化性: 40.99201 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -2.36
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6