N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 625830
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(nc(cc1NCC1(Cn3c(ncc3)C)CC1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCC2(CC2)Cn2ccnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H24N6/c1-3-4-15-11-17(24-16(22-15)5-8-21-24)20-12-18(6-7-18)13-23-10-9-19-14(23)2/h5,8-11,20H,3-4,6-7,12-13H2,1-2H3
• InChIKey: BPQKANOVRQWDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0770154
• LogD (pH = 7.4): 1.8460582
• Log P: 2.089417
• 摩尔折射率: 105.2438 cm^3
• 极化性: 35.53902 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 7