N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 454089
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nc(nc(n1)CNC(=O)C1Cc2c(OC1)ccc(c2)OC)N)N(C)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H22N6O3/c1-23(2)17-21-14(20-16(18)22-17)8-19-15(24)11-6-10-7-12(25-3)4-5-13(10)26-9-11/h4-5,7,11H,6,8-9H2,1-3H3,(H,19,24)(H2,18,20,21,22)
• InChIKey: SHFAJMVPFONKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.597651
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.5432678
• LogD (pH = 7.4): 1.5805625
• Log P: 1.5810621
• 摩尔折射率: 99.3077 cm^3
• 极化性: 36.143658 Å^3
• 极化表面积: 115.49 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: 2
• Log P: -0.94
• LOG S: -2.32
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 5