(2S)-4-methyl-2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}pentanamide

• ChemBase编号: 764087
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(nc(nc(c1)C(C)C)C)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)Nc1nc(C)nc(c1)C(C)C)C
• InChI: InChI=1S/C14H24N4O/c1-8(2)6-12(14(15)19)18-13-7-11(9(3)4)16-10(5)17-13/h7-9,12H,6H2,1-5H3,(H2,15,19)(H,16,17,18)/t12-/m0/s1
• InChIKey: RPCMPCXESYHSJM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}pentanamide
• IUPAC传统名: (2S)-2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]-4-methylpentanamide
• 别名: (2S)-2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]-4-methylpentanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4078047
• LogD (pH = 7.4): 2.5249498
• Log P: 2.6022112
• 摩尔折射率: 77.7212 cm^3
• 极化性: 29.14381 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.446186
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.82
• LOG S: -3.54
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3