(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 636023
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(ncc(CN2CC(COCC2)CO)cn1)NCc1ccccc1
• Canonical SMILES: OCC1COCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-13-17-12-22(6-7-24-14-17)11-16-9-20-18(21-10-16)19-8-15-4-2-1-3-5-15/h1-5,9-10,17,23H,6-8,11-14H2,(H,19,20,21)
• InChIKey: GJTUBQWTXMNBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.55102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7110911
• LogD (pH = 7.4): 0.7911806
• Log P: 1.0123528
• 摩尔折射率: 95.9416 cm^3
• 极化性: 36.107956 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.68
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6