1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 793508
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H23N5O/c1-13-12-19-6-5-17(13)22-7-4-8-23(10-9-22)18(24)16-11-14(2)20-15(3)21-16/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: JZHZOZSCMWAVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5417456
• LogD (pH = 7.4): 0.6061725
• Log P: 1.5541114
• 摩尔折射率: 94.7363 cm^3
• 极化性: 34.98824 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.42
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2