N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 747146
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C(=O)NCc2cc3c(OCCC3)cc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H18N4O2/c25-20(17-12-22-19(23-13-17)15-5-7-21-8-6-15)24-11-14-3-4-18-16(10-14)2-1-9-26-18/h3-8,10,12-13H,1-2,9,11H2,(H,24,25)
• InChIKey: DZNVSEQVVKTBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.137365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1574848
• LogD (pH = 7.4): 2.1594126
• Log P: 2.159438
• 摩尔折射率: 108.938 cm^3
• 极化性: 37.582016 Å^3
• 极化表面积: 77.0 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: 2.42
• LOG S: -3.79
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4