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

• ChemBase编号: 726542
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(C(=O)N(Cc2cnc(nc2)NC)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H22N4O3/c1-19-18-20-8-12(9-21-18)10-22(2)17(23)14-7-13-5-4-6-15(24-3)16(13)25-11-14/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: BXILHJHBOBZANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1122892
• LogD (pH = 7.4): 1.113928
• Log P: 1.1139488
• 摩尔折射率: 96.0132 cm^3
• 极化性: 35.85328 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: 0.83
• LOG S: -2.4
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5