N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 719158
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: N(C1CC1)(Cc1nccs1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C17H17N5S/c1-2-6-18-15(3-1)17-20-9-13(10-21-17)11-22(14-4-5-14)12-16-19-7-8-23-16/h1-3,6-10,14H,4-5,11-12H2
• InChIKey: ZHFUABOWQPMMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• 别名: N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8482156
• LogD (pH = 7.4): 2.3819697
• Log P: 2.3955755
• 摩尔折射率: 100.5064 cm^3
• 极化性: 35.295666 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.74
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6