N,N-dimethyl-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine

• ChemBase编号: 667074
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-14-11-18-20-17(15-7-5-4-6-8-15)12-19(24(18)21-14)23-10-9-16(13-23)22(2)3/h4-8,11-12,16H,9-10,13H2,1-3H3
• InChIKey: IGVOAWIBXANWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3128051
• LogD (pH = 7.4): 1.1690828
• Log P: 2.9815998
• 摩尔折射率: 107.3969 cm^3
• 极化性: 38.122795 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.53
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3