1-[4-(dimethylamino)azepan-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one

• ChemBase编号: 843517
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CCC(N(C)C)CCC1)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCc1nc2c(n1C)nccc2)C
• InChI: InChI=1S/C18H27N5O/c1-21(2)14-6-5-12-23(13-10-14)17(24)9-8-16-20-15-7-4-11-19-18(15)22(16)3/h4,7,11,14H,5-6,8-10,12-13H2,1-3H3
• InChIKey: NRRSVUKVQAPHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propan-1-one
• 别名: N,N-dimethyl-1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6715498
• LogD (pH = 7.4): -1.5994066
• Log P: 0.7654755
• 摩尔折射率: 94.7062 cm^3
• 极化性: 37.1144 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4