1-(furan-2-ylmethyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 681212
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c2c(onc2C)ncn1)N1CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1c(C)no2)Cc1ccco1
• InChI: InChI=1S/C16H19N5O3/c1-11-14-15(17-10-18-16(14)24-19-11)21-5-4-20(7-12(22)8-21)9-13-3-2-6-23-13/h2-3,6,10,12,22H,4-5,7-9H2,1H3
• InChIKey: RPWIUKGGMVOKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-(2-furylmethyl)-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5728987
• LogD (pH = 7.4): 0.14056526
• Log P: 0.63599676
• 摩尔折射率: 88.7943 cm^3
• 极化性: 33.2613 Å^3
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.24
• LOG S: -0.39
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 3