2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one

• ChemBase编号: 520191
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(CC(=O)N2CCC(CN(C)C)(O)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C17H29N5O2/c1-12-14(13(2)20-16(18)19-12)10-15(23)22-8-5-6-17(24,7-9-22)11-21(3)4/h24H,5-11H2,1-4H3,(H2,18,19,20)
• InChIKey: SRGGKKQLNNBRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethanone
• 别名: 1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.368438
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.228406
• LogD (pH = 7.4): -2.551141
• Log P: -0.7816708
• 摩尔折射率: 95.7525 cm^3
• 极化性: 36.100803 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4