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

• ChemBase编号: 760106
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-18(12-23-20(25-14)17-6-4-8-22-11-17)21(26)24-10-15-9-16-5-2-3-7-19(16)27-13-15/h2-8,11-12,15H,9-10,13H2,1H3,(H,24,26)
• InChIKey: RLCJKVFWCADNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4846525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1323204
• LogD (pH = 7.4): 2.1405313
• Log P: 2.1406374
• 摩尔折射率: 113.0151 cm^3
• 极化性: 39.427223 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: 2.69
• LOG S: -4.12
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4