methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 831762
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: s1c(ccc1CN1CCCC1)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C20H29N3S/c1-16-7-6-10-21-20(16)13-17(2)22(3)14-18-8-9-19(24-18)15-23-11-4-5-12-23/h6-10,17H,4-5,11-15H2,1-3H3
• InChIKey: DZCQISWZTDPXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(3-methylpyridin-2-yl)-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}propan-2-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2281854
• LogD (pH = 7.4): 0.99159664
• Log P: 4.0624394
• 摩尔折射率: 103.4513 cm^3
• 极化性: 40.116005 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.0
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7