2-cyclopropyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 837497
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C19H26N4O3/c24-17-15(12-20-16(21-17)13-4-5-13)19(26)23-10-6-14(7-11-23)18(25)22-8-2-1-3-9-22/h12-14H,1-11H2,(H,20,21,24)
• InChIKey: WFQAIDJBJQQKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.94719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06211187
• LogD (pH = 7.4): 0.051505763
• Log P: 0.06225117
• 摩尔折射率: 96.5783 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.87
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3