1-(5-methoxypyrimidin-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 471367
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(N2CCN(c3c(cncc3)C)CCC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H21N5O/c1-13-10-17-5-4-15(13)20-6-3-7-21(9-8-20)16-18-11-14(22-2)12-19-16/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: IWTBZWPMHVAJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxypyrimidin-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-methoxypyrimidin-2-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(5-methoxy-2-pyrimidinyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.78794545
• LogD (pH = 7.4): 0.8485699
• Log P: 1.7728425
• 摩尔折射率: 87.8584 cm^3
• 极化性: 32.277386 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.65
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3