N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 692475
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: O1c2c(CC(C1)CNC(=O)c1cnc(nc1)C(C)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)18-20-9-15(10-21-18)19(23)22-8-13-7-14-5-4-6-16(24-3)17(14)25-11-13/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,22,23)
• InChIKey: MECYYPYYLRDTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.17907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3198762
• LogD (pH = 7.4): 2.3198838
• Log P: 2.3198845
• 摩尔折射率: 95.4584 cm^3
• 极化性: 36.259068 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5