N-methyl-2-[methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})amino]propanamide

• ChemBase编号: 858377
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(ncc(CN(C(C(=O)NC)C)C)cn1)N1CCCC1
• Canonical SMILES: CNC(=O)C(N(Cc1cnc(nc1)N1CCCC1)C)C
• InChI: InChI=1S/C14H23N5O/c1-11(13(20)15-2)18(3)10-12-8-16-14(17-9-12)19-6-4-5-7-19/h8-9,11H,4-7,10H2,1-3H3,(H,15,20)
• InChIKey: VBIABTGANAAVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})amino]propanamide
• IUPAC传统名: N-methyl-2-[methyl({[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl})amino]propanamide
• 别名: N~1~,N~2~-dimethyl-N~2~-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]alaninamide

理论计算性质

JChem

• Acid pKa: 14.942516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.558336
• LogD (pH = 7.4): 0.5715468
• Log P: 0.6472406
• 摩尔折射率: 80.478 cm^3
• 极化性: 30.101423 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.9
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5