1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}azepan-3-amine

• ChemBase编号: 553105
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H23N5O/c1-12-16(22-9-4-3-6-14(18)10-22)20-11-21-17(12)23-15-7-5-8-19-13(15)2/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
• InChIKey: WWUALCFWAVADSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8888743
• LogD (pH = 7.4): 0.018965341
• Log P: 2.3872502
• 摩尔折射率: 91.2565 cm^3
• 极化性: 34.48484 Å^3
• 极化表面积: 77.16 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.06
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 3