2-methyl-6-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 759439
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CC(c2nc(nc(c2)O)C)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-15-21-17(13-18(25)22-15)16-7-6-10-23(14-16)19(26)20(8-2-3-9-20)24-11-4-5-12-24/h13,16H,2-12,14H2,1H3,(H,21,22,25)
• InChIKey: TZIASGPZXOPTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.006818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6730014
• LogD (pH = 7.4): 1.003161
• Log P: 2.5604355
• 摩尔折射率: 101.4991 cm^3
• 极化性: 39.086254 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: 0.88
• LOG S: -2.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3