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

• ChemBase编号: 729330
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n12c(=O)c(C(=O)N3C[C@H](C[C@H](C3)CO)CN(C)C)c[nH]c1cc(n2)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C17H25N5O3/c1-11-4-15-18-6-14(17(25)22(15)19-11)16(24)21-8-12(7-20(2)3)5-13(9-21)10-23/h4,6,12-13,18,23H,5,7-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: VHALXVUIAUVHFT-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.901455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.420623
• LogD (pH = 7.4): -3.1322675
• Log P: -1.2084583
• 摩尔折射率: 95.5801 cm^3
• 极化性: 35.731667 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 2
• Log P: -2.06
• LOG S: -3.22
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 4