(2S,4R)-4-amino-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 666711
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)nc(nc(c1C)C)N1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1nc(nc(c1C)C)N1CCCC1)N)CC
• InChI: InChI=1S/C19H32N6O/c1-5-23(6-2)18(26)16-11-15(20)12-25(16)17-13(3)14(4)21-19(22-17)24-9-7-8-10-24/h15-16H,5-12,20H2,1-4H3/t15-,16+/m1/s1
• InChIKey: LDVJFRBJJYQNJP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.455809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7722118
• LogD (pH = 7.4): -0.6040694
• Log P: 1.7848388
• 摩尔折射率: 106.4718 cm^3
• 极化性: 39.56351 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5