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

• ChemBase编号: 348327
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: N1(c2nc(nc(c2)CC)N2CCCC2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1cc(CC)nc(n1)N1CCCC1)N)CC
• InChI: InChI=1S/C19H32N6O/c1-4-15-12-17(22-19(21-15)24-9-7-8-10-24)25-13-14(20)11-16(25)18(26)23(5-2)6-3/h12,14,16H,4-11,13,20H2,1-3H3/t14-,16+/m1/s1
• InChIKey: NJYQBRUCIPBAHC-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.456165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6261752
• LogD (pH = 7.4): -0.44995522
• Log P: 1.9719533
• 摩尔折射率: 106.0575 cm^3
• 极化性: 39.639175 Å^3
• 极化表面积: 78.59 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: 1
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6