3-(propan-2-yl)-1-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]urea

• ChemBase编号: 641646
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(nccc1CN1CC(CNC(=O)NC(C)C)CCC1)C(C)C
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C18H31N5O/c1-13(2)17-19-8-7-16(22-17)12-23-9-5-6-15(11-23)10-20-18(24)21-14(3)4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H2,20,21,24)
• InChIKey: BSYOQDAOAFWAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]urea
• IUPAC传统名: 3-isopropyl-1-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-isopropyl-N'-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.748209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.526976
• LogD (pH = 7.4): 1.9628222
• Log P: 2.1420743
• 摩尔折射率: 96.8542 cm^3
• 极化性: 37.381905 Å^3
• 极化表面积: 70.15 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: 0.73
• LOG S: -2.25
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6