6-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 418637
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n12c(=O)c(C(=O)N3C[C@H](c4oc(cc4)C)[C@H](C3)N)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C17H19N5O3/c1-9-5-15-19-6-11(17(24)22(15)20-9)16(23)21-7-12(13(18)8-21)14-4-3-10(2)25-14/h3-6,12-13,19H,7-8,18H2,1-2H3/t12-,13-/m0/s1
• InChIKey: SMTZVZRPWDPJJC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.885904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.231429
• LogD (pH = 7.4): -1.7612512
• Log P: -0.40608543
• 摩尔折射率: 91.4699 cm^3
• 极化性: 34.142433 Å^3
• 极化表面积: 106.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.33
• 极化表面积: 109.63 Å^2
• 可自由旋转的化学键: 2