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

• ChemBase编号: 611695
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(ncc(CN2CCC(O)(CO)CCC2)cn1)N(C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-17(2)13-15-8-12(9-16-13)10-18-6-3-4-14(20,11-19)5-7-18/h8-9,19-20H,3-7,10-11H2,1-2H3
• InChIKey: OPGGIIJQUABMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.506395
• LogD (pH = 7.4): -0.75942135
• Log P: -0.15294893
• 摩尔折射率: 80.1904 cm^3
• 极化性: 30.138538 Å^3
• 极化表面积: 72.72 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: 2
• Log P: -0.55
• LOG S: 0.23
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4