2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 401471
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(CC(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-15-20(16(2)25-22(23)24-15)14-21(28)27-9-5-8-26(10-11-27)19-12-17-6-3-4-7-18(17)13-19/h3-4,6-7,19H,5,8-14H2,1-2H3,(H2,23,24,25)
• InChIKey: IHPCISWFIREGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 5-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7097559
• LogD (pH = 7.4): 0.1526761
• Log P: 1.4603629
• 摩尔折射率: 112.7378 cm^3
• 极化性: 42.334057 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3