2-methyl-6-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 344917
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-15-21-17(14-18(25)22-15)16-6-12-23(13-7-16)19(26)20(8-2-3-9-20)24-10-4-5-11-24/h14,16H,2-13H2,1H3,(H,21,22,25)
• InChIKey: MZNSZACVUGCGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-4-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.015067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9138012
• LogD (pH = 7.4): 0.6938673
• Log P: 2.414496
• 摩尔折射率: 101.6531 cm^3
• 极化性: 39.086376 Å^3
• 极化表面积: 69.56 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: 0.87
• LOG S: -2.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3