2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 447023
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)NCc2c(cc3c(c2)CCC3)OC)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H22N4O2/c1-3-19-18-21-10-15(11-22-18)17(23)20-9-14-7-12-5-4-6-13(12)8-16(14)24-2/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: QSDFFWLGQOMMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.651513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2068217
• LogD (pH = 7.4): 2.20691
• Log P: 2.2069113
• 摩尔折射率: 95.5428 cm^3
• 极化性: 34.794838 Å^3
• 极化表面积: 76.14 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: 2.51
• LOG S: -3.72
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6