1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 513031
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H23N5O2/c1-12-16(22-8-7-21(3)9-14(23)10-22)19-11-20-17(12)24-15-5-4-6-18-13(15)2/h4-6,11,14,23H,7-10H2,1-3H3
• InChIKey: DHHQTJDRRIWNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.500196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0136113
• LogD (pH = 7.4): 0.9646621
• Log P: 1.4908854
• 摩尔折射率: 93.5071 cm^3
• 极化性: 35.115158 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.41
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3