2-amino-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 826268
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O2/c22-21-24-12-17(19(25-21)15-6-2-1-3-7-15)20(26)23-11-14-10-16-8-4-5-9-18(16)27-13-14/h1-9,12,14H,10-11,13H2,(H,23,26)(H2,22,24,25)
• InChIKey: MPROMKTXALMEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.541091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7941878
• LogD (pH = 7.4): 2.7954314
• Log P: 2.7954473
• 摩尔折射率: 104.58 cm^3
• 极化性: 40.378975 Å^3
• 极化表面积: 90.13 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: 2
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 4