1-amino-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 578802
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: N1(c2ncccn2)C[C@@H]([C@@H](NC(=O)C2(CC2)N)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(N)CC1)c1ncccn1)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)11-8-20(14-17-6-3-7-18-14)9-12(11)19-13(21)15(16)4-5-15/h3,6-7,10-12H,4-5,8-9,16H2,1-2H3,(H,19,21)/t11-,12+/m1/s1
• InChIKey: YWZHRSDRUPCDLQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-[(3R,4S)-4-isopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-amino-N-[(3R*,4S*)-4-isopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.971198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.799897
• LogD (pH = 7.4): -0.1392782
• Log P: 0.78712314
• 摩尔折射率: 81.2338 cm^3
• 极化性: 31.220057 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: 0.38
• LOG S: -1.64
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4