N-methyl-3-[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]butanamide

• ChemBase编号: 617530
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(CN(C(CC(=O)NC)C)C)cn1)c1cc(ccc1)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cnc(nc1)c1cccc(c1)C)C)C
• InChI: InChI=1S/C18H24N4O/c1-13-6-5-7-16(8-13)18-20-10-15(11-21-18)12-22(4)14(2)9-17(23)19-3/h5-8,10-11,14H,9,12H2,1-4H3,(H,19,23)
• InChIKey: UXNOZHINIRNAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]butanamide
• 别名: N-methyl-3-(methyl{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 15.83681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2701877
• LogD (pH = 7.4): 1.5208664
• Log P: 2.3989785
• 摩尔折射率: 103.639 cm^3
• 极化性: 36.21425 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6