N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 858575
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-14-4-3-13-7-12(11-25-16(13)8-14)10-20-18(23)15-9-17-19-5-2-6-22(17)21-15/h2-6,8-9,12H,7,10-11H2,1H3,(H,20,23)
• InChIKey: QYBRGTTVHBEORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.91822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7439274
• LogD (pH = 7.4): 1.7439276
• Log P: 1.7439277
• 摩尔折射率: 102.3119 cm^3
• 极化性: 34.682465 Å^3
• 极化表面积: 77.75 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: 1.09
• LOG S: -2.6
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4