(2S,4S)-4-amino-N-ethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 585773
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: N1(c2c(C(C)C)cncn2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1ncncc1C(C)C)N
• InChI: InChI=1S/C14H23N5O/c1-4-17-14(20)12-5-10(15)7-19(12)13-11(9(2)3)6-16-8-18-13/h6,8-10,12H,4-5,7,15H2,1-3H3,(H,17,20)/t10-,12-/m0/s1
• InChIKey: ISJFBZBSPZRDDF-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(5-isopropylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-(5-isopropylpyrimidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.237579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4879692
• LogD (pH = 7.4): -1.5361226
• Log P: 0.61194503
• 摩尔折射率: 79.469 cm^3
• 极化性: 30.024504 Å^3
• 极化表面积: 84.14 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: -0.61
• LOG S: -2.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4