N-methyl-5-(propan-2-yl)-N-(quinolin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 699817
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H21N5/c1-14(2)18-12-20(25-19(23-18)9-11-22-25)24(3)13-15-8-10-21-17-7-5-4-6-16(15)17/h4-12,14H,13H2,1-3H3
• InChIKey: BLOXYSHCWAZKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-(quinolin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-methyl-N-(quinolin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-methyl-N-(4-quinolinylmethyl)pyrazolo[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): 4.075671
• LogD (pH = 7.4): 4.106913
• Log P: 4.1073275
• 摩尔折射率: 109.7823 cm^3
• 极化性: 38.893864 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -6.16
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4