2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 793278
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(CC(=O)N2CCN(Cc3cnccc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-14-17(15(2)23-19(20)22-14)11-18(26)25-8-4-7-24(9-10-25)13-16-5-3-6-21-12-16/h3,5-6,12H,4,7-11,13H2,1-2H3,(H2,20,22,23)
• InChIKey: MKPASGZMZZJJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2556362
• LogD (pH = 7.4): -0.481018
• Log P: -0.14562632
• 摩尔折射率: 102.8461 cm^3
• 极化性: 38.636227 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.96
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4