2-amino-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 624100
• 分子式: C14H22FN5O
• 平均质量: 295.3557832
• 单一同位素质量: 295.18083857
• SMILES: n1c(nc(cc1C(=O)NC[C@H]1NC[C@H](C1)F)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NC[C@H]1NC[C@H](C1)F)C
• InChI: InChI=1S/C14H22FN5O/c1-8(2)3-10-5-12(20-14(16)19-10)13(21)18-7-11-4-9(15)6-17-11/h5,8-9,11,17H,3-4,6-7H2,1-2H3,(H,18,21)(H2,16,19,20)/t9-,11-/m0/s1
• InChIKey: HWVUMADWNHNJFX-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-isobutylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126036
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.236122
• LogD (pH = 7.4): -0.71571237
• Log P: 0.7678113
• 摩尔折射率: 78.9012 cm^3
• 极化性: 29.565918 Å^3
• 极化表面积: 92.93 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: 3
• Log P: 1.3
• LOG S: -2.46
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5