(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 480441
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: n1(c(CN2CC(CC2)CN)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: NCC1CCN(C1)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C15H19ClN4/c16-13-3-4-15(18-9-13)20-6-1-2-14(20)11-19-7-5-12(8-17)10-19/h1-4,6,9,12H,5,7-8,10-11,17H2
• InChIKey: QKTIUCJUIBIMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3673954
• LogD (pH = 7.4): -1.1908841
• Log P: 2.0457587
• 摩尔折射率: 92.692 cm^3
• 极化性: 31.97642 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.78
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4