(2S,4R)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-N-ethyl-4-pentanamidopyrrolidine-2-carboxamide

• ChemBase编号: 848622
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCCC
• Canonical SMILES: CCCCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1cc(C)nc(n1)N)C(=O)NCC
• InChI: InChI=1S/C18H28N6O3/c1-4-6-7-15(25)22-12-9-14(16(26)20-5-2)24(10-12)17(27)13-8-11(3)21-18(19)23-13/h8,12,14H,4-7,9-10H2,1-3H3,(H,20,26)(H,22,25)(H2,19,21,23)/t12-,14+/m1/s1
• InChIKey: NLACIMZCIQYQBN-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-N-ethyl-4-pentanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-N-ethyl-4-pentanamidopyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2-amino-6-methylpyrimidin-4-yl)carbonyl]-N-ethyl-4-(pentanoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.736931
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.26292253
• LogD (pH = 7.4): -0.2619847
• Log P: -0.26197273
• 摩尔折射率: 101.5465 cm^3
• 极化性: 38.149895 Å^3
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.53
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 7