N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}cyclopropanamine

• ChemBase编号: 537286
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H20N6/c1-23-11-15(10-22-23)13-24(16-5-6-16)12-14-8-20-18(21-9-14)17-4-2-3-7-19-17/h2-4,7-11,16H,5-6,12-13H2,1H3
• InChIKey: GHEFUCKEXQIGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5357954
• LogD (pH = 7.4): 1.858726
• Log P: 1.9877409
• 摩尔折射率: 114.8744 cm^3
• 极化性: 36.09434 Å^3
• 极化表面积: 59.73 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: 1.18
• LOG S: -1.54
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6