2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide

• ChemBase编号: 695303
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)CC1c2c(CC1)cccc2
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-19-18-20-10-13(11-21-18)12-22(2)17(23)9-15-8-7-14-5-3-4-6-16(14)15/h3-6,10-11,15H,7-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: JCPBBWSXNRZVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.983554
• LogD (pH = 7.4): 1.9851929
• Log P: 1.9852138
• 摩尔折射率: 92.7865 cm^3
• 极化性: 34.40082 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.94
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5