3-(2-amino-4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 367587
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCCC(CC1)(O)CN(C)C)N
• InChI: InChI=1S/C17H29N5O3/c1-12-13(5-6-14(23)24)15(20-16(18)19-12)22-9-4-7-17(25,8-10-22)11-21(2)3/h25H,4-11H2,1-3H3,(H,23,24)(H2,18,19,20)
• InChIKey: PQRUEQCPFJBDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-6-methylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6832244
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.939208
• LogD (pH = 7.4): -2.6951692
• Log P: -2.2354577
• 摩尔折射率: 98.8885 cm^3
• 极化性: 36.64607 Å^3
• 极化表面积: 115.81 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: 6
• 质子供体: 3
• Log P: 0.1
• LOG S: -1.84
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 6