3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 612299
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H29N5O2/c1-16-14-17(2)26(21(28)23-16)13-10-22-20(27)24-19-9-5-4-8-18(19)15-25-11-6-3-7-12-25/h4-5,8-9,14H,3,6-7,10-13,15H2,1-2H3,(H2,22,24,27)
• InChIKey: QGQPBWPBASRQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.106564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.041276
• LogD (pH = 7.4): 0.7229231
• Log P: 1.7567421
• 摩尔折射率: 113.4812 cm^3
• 极化性: 42.04403 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6