(3R,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 477470
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)c(cc(n2)C)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C20H23N5O2/c1-12-7-13(2)25-19(22-12)9-18(23-25)20(26)24-10-16(17(21)11-24)14-5-4-6-15(8-14)27-3/h4-9,16-17H,10-11,21H2,1-3H3/t16-,17+/m1/s1
• InChIKey: VKGBPWKVZHMIAQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6215507
• LogD (pH = 7.4): -0.28562057
• Log P: 1.2744212
• 摩尔折射率: 113.5056 cm^3
• 极化性: 39.035965 Å^3
• 极化表面积: 85.75 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.19
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3