N,2-dimethyl-5-(propan-2-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 820607
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: n12c(nc(cc1N(CC1CN(CC1)C(C)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)C(C)C)N(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C19H31N5/c1-13(2)17-10-19(24-18(20-17)9-15(5)21-24)22(6)11-16-7-8-23(12-16)14(3)4/h9-10,13-14,16H,7-8,11-12H2,1-6H3
• InChIKey: KBDJQCXRWQSXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-5-(propan-2-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N,2-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[(1-isopropyl-3-pyrrolidinyl)methyl]-N,2-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20725967
• LogD (pH = 7.4): 0.94354564
• Log P: 3.2143478
• 摩尔折射率: 110.5766 cm^3
• 极化性: 38.10458 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 3.87
• LOG S: -3.9
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5