(2S,4S)-4-amino-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 836179
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-9(2)20-16(23)14-6-12(18)8-22(14)17(24)13-7-19-15(11-4-5-11)21-10(13)3/h7,9,11-12,14H,4-6,8,18H2,1-3H3,(H,20,23)/t12-,14-/m0/s1
• InChIKey: JQLMRCAZZYGJCT-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.72112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2946897
• LogD (pH = 7.4): -1.9613732
• Log P: -0.21641101
• 摩尔折射率: 90.4418 cm^3
• 极化性: 34.62791 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.42
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4