N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 723147
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H20N4O4/c1-24-12-4-2-3-10-7-11(9-25-16(10)12)17(23)19-6-5-14-20-13(18)8-15(22)21-14/h2-4,8,11H,5-7,9H2,1H3,(H,19,23)(H3,18,20,21,22)
• InChIKey: SJFZWUXQAXYBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.07126
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5342485
• LogD (pH = 7.4): 1.5345608
• Log P: 1.534574
• 摩尔折射率: 92.4951 cm^3
• 极化性: 34.656334 Å^3
• 极化表面积: 119.59 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: 3
• Log P: 0.12
• LOG S: -3.12
• 极化表面积: 119.59 Å^2
• 可自由旋转的化学键: 5