4-[(dimethylamino)methyl]-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}azepan-4-ol

• ChemBase编号: 537024
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(nccc1CN1CCC(CN(C)C)(O)CCC1)C(C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C17H30N4O/c1-14(2)16-18-9-6-15(19-16)12-21-10-5-7-17(22,8-11-21)13-20(3)4/h6,9,14,22H,5,7-8,10-13H2,1-4H3
• InChIKey: GKMQRDAEHZIJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[(2-isopropylpyrimidin-4-yl)methyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9829714
• LogD (pH = 7.4): -0.9417696
• Log P: 1.454364
• 摩尔折射率: 90.8462 cm^3
• 极化性: 35.344276 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -0.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5