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

• ChemBase编号: 385460
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCn1ccnc1C
• InChI: InChI=1S/C18H25N5O/c1-15-14-19-6-4-17(15)22-8-3-9-23(13-12-22)18(24)5-10-21-11-7-20-16(21)2/h4,6-7,11,14H,3,5,8-10,12-13H2,1-2H3
• InChIKey: UJUGBLCOEVTWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): -1.346065
• LogD (pH = 7.4): -0.51711106
• Log P: 0.6508706
• 摩尔折射率: 95.0481 cm^3
• 极化性: 35.716164 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4