dimethyl[(5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 636272
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2scc(c2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H26N4S/c1-22(2)12-15-11-16(25-14-15)13-24-10-6-9-19(24)20-21-17-7-4-5-8-18(17)23(20)3/h4-5,7-8,11,14,19H,6,9-10,12-13H2,1-3H3
• InChIKey: DCGZBUSHIBIBFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[2-(1-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}-3-thienyl)methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.06
• LOG S: -3.39
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.0463244
• LogD (pH = 7.4): 2.353808
• Log P: 3.6942482
• 摩尔折射率: 105.0664 cm^3
• 极化性: 41.734657 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0