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

• ChemBase编号: 762792
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n12c(nc(cc1NCC1(COC)CCCC1)C(C)C)cc(n2)C
• Canonical SMILES: COCC1(CCCC1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)15-10-16(22-17(20-15)9-14(3)21-22)19-11-18(12-23-4)7-5-6-8-18/h9-10,13,19H,5-8,11-12H2,1-4H3
• InChIKey: NHJBQZAYGVRLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[1-(methoxymethyl)cyclopentyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{[1-(methoxymethyl)cyclopentyl]methyl}-2-methylpyrazolo[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): 3.131001
• LogD (pH = 7.4): 3.1313703
• Log P: 3.131375
• 摩尔折射率: 103.6731 cm^3
• 极化性: 35.42333 Å^3
• 极化表面积: 51.45 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.8
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 6