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

• ChemBase编号: 344842
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(ncc(c1C)C(NC(=O)NCCCC)C)c1ccncc1
• Canonical SMILES: CCCCNC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C17H23N5O/c1-4-5-8-19-17(23)22-13(3)15-11-20-16(21-12(15)2)14-6-9-18-10-7-14/h6-7,9-11,13H,4-5,8H2,1-3H3,(H2,19,22,23)
• InChIKey: WIVTVMGUDVZYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}urea
• IUPAC传统名: 3-butyl-1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}urea
• 别名: N-butyl-N'-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.643431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0105886
• LogD (pH = 7.4): 2.0132813
• Log P: 2.0133157
• 摩尔折射率: 100.351 cm^3
• 极化性: 34.91203 Å^3
• 极化表面积: 79.8 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: 1.82
• LOG S: -4.96
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4