(2S,4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 567300
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(N2[C@H](C(=O)NCC)C[C@@H](C2)N)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1nc(C)cc(n1)C1CCC1)N
• InChI: InChI=1S/C16H25N5O/c1-3-18-15(22)14-8-12(17)9-21(14)16-19-10(2)7-13(20-16)11-5-4-6-11/h7,11-12,14H,3-6,8-9,17H2,1-2H3,(H,18,22)/t12-,14-/m0/s1
• InChIKey: LYASBRVUXVAMCX-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.287885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.060486
• LogD (pH = 7.4): -1.206786
• Log P: 0.93836963
• 摩尔折射率: 86.0939 cm^3
• 极化性: 32.903286 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: 1.27
• LOG S: -2.5
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4