N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 529783
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-2-18-17-20-9-13(10-21-17)16(22)19-11-15-14-6-4-3-5-12(14)7-8-23-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: FTVOEXXMLIJPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.680046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4094874
• LogD (pH = 7.4): 1.4095758
• Log P: 1.4095771
• 摩尔折射率: 90.2217 cm^3
• 极化性: 33.04722 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.57
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5