1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3,3-bis(propan-2-yl)urea

• ChemBase编号: 838879
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)NC(c1cnc(nc1C)c1ccncc1)C)C(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)24(13(3)4)19(25)23-15(6)17-11-21-18(22-14(17)5)16-7-9-20-10-8-16/h7-13,15H,1-6H3,(H,23,25)
• InChIKey: IEJXMRUPMBFKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3,3-bis(propan-2-yl)urea
• IUPAC传统名: 3,3-diisopropyl-1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}urea
• 别名: N,N-diisopropyl-N'-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.867216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5035002
• LogD (pH = 7.4): 2.506193
• Log P: 2.5062275
• 摩尔折射率: 109.7089 cm^3
• 极化性: 38.597244 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5