(2R)-4-methyl-2-{[2-(pyridin-4-yl)pyrimidin-5-yl]formamido}pentanamide

• ChemBase编号: 515178
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C(=O)(N[C@@H](C(=O)N)CC(C)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CC(C[C@H](C(=O)N)NC(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)7-13(14(17)22)21-16(23)12-8-19-15(20-9-12)11-3-5-18-6-4-11/h3-6,8-10,13H,7H2,1-2H3,(H2,17,22)(H,21,23)/t13-/m1/s1
• InChIKey: LWMWYYXXARGZSU-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-methyl-2-{[2-(pyridin-4-yl)pyrimidin-5-yl]formamido}pentanamide
• IUPAC传统名: (2R)-4-methyl-2-{[2-(pyridin-4-yl)pyrimidin-5-yl]formamido}pentanamide
• 别名: N~2~-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-D-leucinamide

理论计算性质

JChem

• Acid pKa: 13.185624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6537455
• LogD (pH = 7.4): 0.65567094
• Log P: 0.6556962
• 摩尔折射率: 96.0259 cm^3
• 极化性: 33.024826 Å^3
• 极化表面积: 110.86 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.11
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 6