1-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 787028
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C16H27N5O/c1-4-15-17-8-14(9-18-15)11-21-6-5-13(10-21)7-19-16(22)20-12(2)3/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,19,20,22)
• InChIKey: LTXACMCDLXSIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• 别名: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.758997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.343699
• LogD (pH = 7.4): 0.41327226
• Log P: 1.0260631
• 摩尔折射率: 88.2009 cm^3
• 极化性: 33.70075 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: -0.01
• LOG S: -2.73
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6