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

• ChemBase编号: 599384
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)23-8-4-5-16(12-23)19(25)22-9-6-15(7-10-22)17-11-18(24)21-14(3)20-17/h11,13,15-16H,4-10,12H2,1-3H3,(H,20,21,24)
• InChIKey: DHJAYQXUVGSJQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0412035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3373903
• LogD (pH = 7.4): -0.0012755486
• Log P: 2.170041
• 摩尔折射率: 98.9698 cm^3
• 极化性: 37.97199 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: 0.73
• LOG S: -2.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3