1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 387271
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n2c(nc1C)cccc2)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCN(CC1)c1ncccn1)cccc2
• InChI: InChI=1S/C18H22N6/c1-15-16(24-11-3-2-6-17(24)21-15)14-22-9-5-10-23(13-12-22)18-19-7-4-8-20-18/h2-4,6-8,11H,5,9-10,12-14H2,1H3
• InChIKey: QZIXRTQXPJCZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 2-methyl-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3950936
• LogD (pH = 7.4): 0.54054695
• Log P: 1.3057927
• 摩尔折射率: 96.9724 cm^3
• 极化性: 35.83957 Å^3
• 极化表面积: 49.56 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: 2.42
• LOG S: -2.61
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3