N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 793624
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cn1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c1-27-17-6-5-15-8-14(13-28-19(15)9-17)10-25-21(26)16-11-23-20(24-12-16)18-4-2-3-7-22-18/h2-7,9,11-12,14H,8,10,13H2,1H3,(H,25,26)
• InChIKey: SCBOAQGQDOQDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.984016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1309009
• LogD (pH = 7.4): 2.130937
• Log P: 2.1309385
• 摩尔折射率: 114.5148 cm^3
• 极化性: 40.190903 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 5