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

• ChemBase编号: 542160
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)19-14(21)16-6-12-4-5-20(9-12)10-13-7-17-15(22-3)18-8-13/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,16,19,21)
• InChIKey: IBXBRJWNGNQVGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8901733
• LogD (pH = 7.4): -0.19333598
• Log P: 0.2633737
• 摩尔折射率: 85.3588 cm^3
• 极化性: 32.639046 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: -0.27
• LOG S: -2.52
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6