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

• ChemBase编号: 533569
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(=O)c(C(=O)N3C[C@H]([C@@H](C3)N(C)C)c3ccc(cc3)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-7-15(8-6-13)17-11-25(12-18(17)24(3)4)20(27)16-10-22-19-9-14(2)23-26(19)21(16)28/h5-10,17-18,22H,11-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: HBBOUJXJCXAEDI-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.884732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3519307
• LogD (pH = 7.4): 0.39130834
• Log P: 1.5579846
• 摩尔折射率: 109.2466 cm^3
• 极化性: 40.899952 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.34
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3