N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 614801
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C(=O)(c1cnc(nc1)CC)NC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H17N3O2/c1-2-15-17-8-12(9-18-15)16(20)19-13-7-11-5-3-4-6-14(11)21-10-13/h3-6,8-9,13H,2,7,10H2,1H3,(H,19,20)
• InChIKey: QOPIFSIWRKZDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-ethylpyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.273235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9081808
• LogD (pH = 7.4): 1.9081926
• Log P: 1.9081933
• 摩尔折射率: 79.4807 cm^3
• 极化性: 30.05176 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.67
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3