(2S,3S)-3-methyl-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}pentanamide

• ChemBase编号: 602477
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C16H27N5O/c1-4-10(2)15(16(17)22)21-14-9-13(19-11(3)20-14)12-5-7-18-8-6-12/h9-10,12,15,18H,4-8H2,1-3H3,(H2,17,22)(H,19,20,21)/t10-,15-/m0/s1
• InChIKey: DMGAUQOFWGUBNF-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}pentanamide
• IUPAC传统名: (2S,3S)-3-methyl-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}pentanamide
• 别名: (2S,3S)-3-methyl-2-[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]pentanamide

理论计算性质

JChem

• Acid pKa: 15.341276
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9423016
• LogD (pH = 7.4): -0.9922122
• Log P: 1.5057793
• 摩尔折射率: 88.8744 cm^3
• 极化性: 33.625538 Å^3
• 极化表面积: 92.93 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: 3
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6