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

• ChemBase编号: 609454
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cn1)NC(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)23-19-21-9-15(10-22-19)18(24)20-8-13-6-14-4-5-16(25-3)7-17(14)26-11-13/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: RGGCTDDJNMZEPO-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-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.691807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6797037
• LogD (pH = 7.4): 1.6797862
• Log P: 1.6797874
• 摩尔折射率: 100.9398 cm^3
• 极化性: 37.482384 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6