N,N-dimethyl-2-[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 497096
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: C(=O)(CN1CCN(Cc2cnc(nc2)NC(C)C)CCC1)N(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCN(CC1)CC(=O)N(C)C)C
• InChI: InChI=1S/C17H30N6O/c1-14(2)20-17-18-10-15(11-19-17)12-22-6-5-7-23(9-8-22)13-16(24)21(3)4/h10-11,14H,5-9,12-13H2,1-4H3,(H,18,19,20)
• InChIKey: JHSBULBZKSCFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: 2-(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4403722
• LogD (pH = 7.4): -0.6805678
• Log P: -0.058448505
• 摩尔折射率: 99.1879 cm^3
• 极化性: 37.148766 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.86
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6