N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 627899
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c(C(=O)NCC2Cc3c(OC2)cccc3)cc(nc1C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-11-7-15(20-12(2)19-11)17(21)18-9-13-8-14-5-3-4-6-16(14)22-10-13/h3-7,13H,8-10H2,1-2H3,(H,18,21)
• InChIKey: AOWRITRLWUQDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.110682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9180623
• LogD (pH = 7.4): 1.9181767
• Log P: 1.9181782
• 摩尔折射率: 84.0133 cm^3
• 极化性: 31.818033 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: 2.53
• LOG S: -3.53
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3