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

• ChemBase编号: 353031
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(C(=O)N(Cc2cnc(nc2)N)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H20N4O3/c1-21(9-11-7-19-17(18)20-8-11)16(22)13-6-12-4-3-5-14(23-2)15(12)24-10-13/h3-5,7-8,13H,6,9-10H2,1-2H3,(H2,18,19,20)
• InChIKey: QPBXHSRTVMUQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-8-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8098554
• LogD (pH = 7.4): 0.8122146
• Log P: 0.8122448
• 摩尔折射率: 90.5198 cm^3
• 极化性: 34.01784 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.94
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 4