4-(2-methyl-1H-imidazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 332817
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)C)CCCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCCn1ccnc1C
• InChI: InChI=1S/C19H27N5O/c1-16-15-20-7-6-18(16)23-10-4-11-24(14-13-23)19(25)5-3-9-22-12-8-21-17(22)2/h6-8,12,15H,3-5,9-11,13-14H2,1-2H3
• InChIKey: VWYUVOCEDVLXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0578436
• LogD (pH = 7.4): -0.2298024
• Log P: 0.93953186
• 摩尔折射率: 99.8031 cm^3
• 极化性: 37.556343 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5