1-(pyrimidin-2-yl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 753174
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: n1(c2nccs2)c(ccc1)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: C1CC(NCc2cccn2c2nccs2)CN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N6S/c1-4-14(13-22(9-1)16-18-6-3-7-19-16)21-12-15-5-2-10-23(15)17-20-8-11-24-17/h2-3,5-8,10-11,14,21H,1,4,9,12-13H2
• InChIKey: UWFWTRVJEYGPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: 1-(2-pyrimidinyl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14367485
• LogD (pH = 7.4): 1.3405083
• Log P: 2.8867621
• 摩尔折射率: 105.9567 cm^3
• 极化性: 36.2092 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5