6-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 622392
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C19H27N5O3/c1-13-16(10-20-17-9-18(26)21-24(13)17)19(27)23-6-2-3-15(11-23)22-7-4-14(12-25)5-8-22/h9-10,14-15,25H,2-8,11-12H2,1H3,(H,21,26)
• InChIKey: APBVZZSWQKFQKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.410505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.940319
• LogD (pH = 7.4): -2.2602892
• Log P: -1.4712325
• 摩尔折射率: 113.2584 cm^3
• 极化性: 38.792194 Å^3
• 极化表面积: 88.48 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: 2
• Log P: -0.46
• LOG S: -2.84
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 3