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

• ChemBase编号: 789971
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(ncc(CN(C2CC2)Cc2cn(nc2)C)cn1)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H24N6/c1-21-11-15(10-20-21)13-23(16-4-5-16)12-14-8-18-17(19-9-14)22-6-2-3-7-22/h8-11,16H,2-7,12-13H2,1H3
• InChIKey: KOQJNVHAHKOHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2-pyrrolidin-1-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): 0.19692157
• LogD (pH = 7.4): 1.6255146
• Log P: 1.8016573
• 摩尔折射率: 103.9078 cm^3
• 极化性: 34.476803 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.71
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6