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

• ChemBase编号: 365878
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C1(C(=O)N(Cc2cnc(nc2)NC)C)Cc2c(OC1)cccc2
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N4O2/c1-18-17-19-8-12(9-20-17)10-21(2)16(22)14-7-13-5-3-4-6-15(13)23-11-14/h3-6,8-9,14H,7,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: FCIXKYUZEKSHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2699604
• LogD (pH = 7.4): 1.2715992
• Log P: 1.2716202
• 摩尔折射率: 89.55 cm^3
• 极化性: 33.32035 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.34
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4