2-methyl-6-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 404227
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)22-9-6-15(7-10-22)19(25)23-8-4-5-16(12-23)17-11-18(24)21-14(3)20-17/h11,13,15-16H,4-10,12H2,1-3H3,(H,20,21,24)
• InChIKey: KHEDQWABHKMDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1-isopropyl-4-piperidinyl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.0201645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2546806
• LogD (pH = 7.4): 0.24286447
• Log P: 2.170041
• 摩尔折射率: 98.9698 cm^3
• 极化性: 37.971867 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: 0.7
• LOG S: -2.32
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3