3-tert-butyl-1-({1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 319738
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C(=O)(NC(C)(C)C)NCC1CN(Cc2cnc(nc2)OC)CCC1
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(C1)CNC(=O)NC(C)(C)C
• InChI: InChI=1S/C17H29N5O2/c1-17(2,3)21-15(23)18-8-13-6-5-7-22(11-13)12-14-9-19-16(24-4)20-10-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,18,21,23)
• InChIKey: PJTLCKNBPAREQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-({1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-tert-butyl-1-({1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-(tert-butyl)-N'-({1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.744551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0580475
• LogD (pH = 7.4): 0.6014457
• Log P: 0.988519
• 摩尔折射率: 94.598 cm^3
• 极化性: 36.313065 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.05
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6