2-cyclopropyl-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 479098
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C18H24N4O4/c23-16-14(11-19-15(20-16)12-1-2-12)18(25)21-5-3-13(4-6-21)17(24)22-7-9-26-10-8-22/h11-13H,1-10H2,(H,19,20,23)
• InChIKey: SNZMAZMDLVBULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.891651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9603575
• LogD (pH = 7.4): 0.96022534
• Log P: 0.96036154
• 摩尔折射率: 94.9841 cm^3
• 极化性: 35.666706 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.26
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3