4-[(dimethylamino)methyl]-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepan-4-ol

• ChemBase编号: 429977
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(ncc(CN2CCC(CN(C)C)(O)CCC2)cn1)c1occc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C18H26N4O2/c1-21(2)14-18(23)6-4-8-22(9-7-18)13-15-11-19-17(20-12-15)16-5-3-10-24-16/h3,5,10-12,23H,4,6-9,13-14H2,1-2H3
• InChIKey: QXOHHKUSOMCMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.31809
• LogD (pH = 7.4): -2.1190684
• Log P: 1.0085577
• 摩尔折射率: 105.3446 cm^3
• 极化性: 37.05014 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.79
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5