4-[(dimethylamino)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)azepan-4-ol

• ChemBase编号: 678984
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(N2CCC(CN(C)C)(O)CCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1cc(C)nc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-16-14-18(22-19(21-16)17-8-5-4-6-9-17)24-12-7-10-20(25,11-13-24)15-23(2)3/h4-6,8-9,14,25H,7,10-13,15H2,1-3H3
• InChIKey: QWPSRYASOIQLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(6-methyl-2-phenyl-4-pyrimidinyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1801759
• LogD (pH = 7.4): 0.96500057
• Log P: 3.0504878
• 摩尔折射率: 113.7446 cm^3
• 极化性: 39.719643 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.21
• LOG S: -2.56
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4