N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 680344
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(nc(cc1NCC1(COC)CCCC1)C)cc(n2)C
• Canonical SMILES: COCC1(CCCC1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C16H24N4O/c1-12-8-14(20-15(18-12)9-13(2)19-20)17-10-16(11-21-3)6-4-5-7-16/h8-9,17H,4-7,10-11H2,1-3H3
• InChIKey: BPPLXIBUKFFSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(methoxymethyl)cyclopentyl]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): 1.887465
• LogD (pH = 7.4): 1.887848
• Log P: 1.8878529
• 摩尔折射率: 94.4717 cm^3
• 极化性: 31.74278 Å^3
• 极化表面积: 51.45 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: 2.98
• LOG S: -3.85
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 5