(2R)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}pentanediamide

• ChemBase编号: 703552
• 分子式: C13H20N6O3
• 平均质量: 308.3363
• 单一同位素质量: 308.15968853
• SMILES: c1(nc(c(C(=O)N[C@@H](C(=O)N)CCC(=O)N)cn1)C)N(C)C
• Canonical SMILES: NC(=O)CC[C@H](C(=O)N)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H20N6O3/c1-7-8(6-16-13(17-7)19(2)3)12(22)18-9(11(15)21)4-5-10(14)20/h6,9H,4-5H2,1-3H3,(H2,14,20)(H2,15,21)(H,18,22)/t9-/m1/s1
• InChIKey: JVTOKKLHQJCHOM-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}pentanediamide
• IUPAC传统名: (2R)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}pentanediamide
• 别名: N~2~-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-D-glutamamide

理论计算性质

JChem

• Acid pKa: 14.077963
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8790226
• LogD (pH = 7.4): -1.878049
• Log P: -1.8780365
• 摩尔折射率: 80.6768 cm^3
• 极化性: 29.721424 Å^3
• 极化表面积: 144.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.25
• 极化表面积: 144.3 Å^2
• 可自由旋转的化学键: 7