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

• ChemBase编号: 826837
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cn1)C)N(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-16(10-21-19(22-12)23(2)3)18(24)20-9-13-7-14-5-6-15(25-4)8-17(14)26-11-13/h5-6,8,10,13H,7,9,11H2,1-4H3,(H,20,24)
• InChIKey: MPRAUCJKBXYUAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0990925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6720455
• LogD (pH = 7.4): 1.6730278
• Log P: 1.6730403
• 摩尔折射率: 100.5987 cm^3
• 极化性: 37.406338 Å^3
• 极化表面积: 76.58 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: 2.85
• LOG S: -4.23
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5