(2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 615647
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: CCCCc1nc(NCCNC(=O)[C@H]2NC[C@@H](C2)N)cc(n1)C
• InChI: InChI=1S/C16H28N6O/c1-3-4-5-14-21-11(2)8-15(22-14)18-6-7-19-16(23)13-9-12(17)10-20-13/h8,12-13,20H,3-7,9-10,17H2,1-2H3,(H,19,23)(H,18,21,22)/t12-,13+/m1/s1
• InChIKey: CKOOXTZYDDEUGO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.188991
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.610694
• LogD (pH = 7.4): -2.1031008
• Log P: 0.3246147
• 摩尔折射率: 92.064 cm^3
• 极化性: 35.15482 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.41
• LOG S: -1.89
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 8