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

• ChemBase编号: 730413
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-16(21-6-7-23-10-14(8-21)9-22)19-11-20-17(12)24-15-4-3-5-18-13(15)2/h3-5,11,14,22H,6-10H2,1-2H3
• InChIKey: BAWYRVLSBQZNOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1519796
• LogD (pH = 7.4): 1.4146026
• Log P: 1.4192841
• 摩尔折射率: 91.4187 cm^3
• 极化性: 34.299877 Å^3
• 极化表面积: 80.6 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.16
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 4