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

• ChemBase编号: 452019
• 分子式: C19H23ClN4S
• 平均质量: 374.93072
• 单一同位素质量: 374.13319544
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H23ClN4S/c1-23(13-19-21-17-7-4-14(20)10-18(17)22-19)11-15-5-6-16(25-15)12-24-8-2-3-9-24/h4-7,10H,2-3,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: CVUOZAKGVFDUJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21765175
• LogD (pH = 7.4): 2.3086238
• Log P: 3.9951
• 摩尔折射率: 105.0133 cm^3
• 极化性: 41.81084 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.381128

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.06
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6