N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 393545
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(nc(cc1NCC1(Cn3nc(cc3C)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNc2cc(C)nc3n2nc(c3)C)CC1
• InChI: InChI=1S/C18H24N6/c1-12-8-16(24-17(20-12)9-14(3)22-24)19-10-18(5-6-18)11-23-15(4)7-13(2)21-23/h7-9,19H,5-6,10-11H2,1-4H3
• InChIKey: DDDMQUUHOOIYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,5-dimethylpyrazolo[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): 1.6027926
• LogD (pH = 7.4): 1.6061604
• Log P: 1.6062034
• 摩尔折射率: 116.9598 cm^3
• 极化性: 35.372993 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.14
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5