N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}cyclopropanamine

• ChemBase编号: 539945
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: c1(cc(sc1)CN(C1CC1)Cc1ncccc1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N3S/c1-2-8-20-17(5-1)13-22(18-6-7-18)14-19-11-16(15-23-19)12-21-9-3-4-10-21/h1-2,5,8,11,15,18H,3-4,6-7,9-10,12-14H2
• InChIKey: BRDPGTKWZNSUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}cyclopropanamine
• IUPAC传统名: N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}cyclopropanamine
• 别名: N-(pyridin-2-ylmethyl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0203454
• LogD (pH = 7.4): 1.7426443
• Log P: 3.2285552
• 摩尔折射率: 96.719 cm^3
• 极化性: 37.688095 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -1.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7