(2S,4R)-4-amino-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 436903
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1c(N2[C@H](C(=O)NC)C[C@H](C2)N)cc(nc1N1CCCC1)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(CC)nc(n1)N1CCCC1)N
• InChI: InChI=1S/C16H26N6O/c1-3-12-9-14(20-16(19-12)21-6-4-5-7-21)22-10-11(17)8-13(22)15(23)18-2/h9,11,13H,3-8,10,17H2,1-2H3,(H,18,23)/t11-,13+/m1/s1
• InChIKey: YRHFUGJNCWOPSG-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.389929
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5635118
• LogD (pH = 7.4): -1.3872894
• Log P: 1.0346613
• 摩尔折射率: 91.6636 cm^3
• 极化性: 34.123974 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.83
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4