N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 742703
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n12c(nc(cc1NCC1(CN(CC1)C)C)c1ccccc1)ccn2
• Canonical SMILES: CN1CCC(C1)(C)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-19(9-11-23(2)14-19)13-20-18-12-16(15-6-4-3-5-7-15)22-17-8-10-21-24(17)18/h3-8,10,12,20H,9,11,13-14H2,1-2H3
• InChIKey: CRBBEKOPQQAPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-5-phenylpyrazolo[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): -0.37425405
• LogD (pH = 7.4): 1.2208849
• Log P: 2.824864
• 摩尔折射率: 107.8971 cm^3
• 极化性: 38.20628 Å^3
• 极化表面积: 45.46 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: 1
• Log P: 3.29
• LOG S: -3.35
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 4