dimethyl[(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 649434
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(cc(sc1)CN1CCN(Cc2cnccc2)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H28N4S/c1-21(2)13-18-11-19(24-16-18)15-23-8-4-7-22(9-10-23)14-17-5-3-6-20-12-17/h3,5-6,11-12,16H,4,7-10,13-15H2,1-2H3
• InChIKey: GYZCKFHEDXTILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-3-thienyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.534154
• LogD (pH = 7.4): -0.07491976
• Log P: 2.1828008
• 摩尔折射率: 103.4045 cm^3
• 极化性: 39.94578 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -0.34
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6