dimethyl[(5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 770821
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(cc(sc1)CN1CCN(c2cc(ncc2)C)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C19H28N4S/c1-16-11-18(5-6-20-16)23-8-4-7-22(9-10-23)14-19-12-17(15-24-19)13-21(2)3/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3
• InChIKey: ZBNIOZSILJYXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[4-(2-methyl-4-pyridinyl)-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): -4.548989
• LogD (pH = 7.4): -0.90617114
• Log P: 2.480818
• 摩尔折射率: 103.8819 cm^3
• 极化性: 39.47383 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.83
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5