(2S,4S)-4-amino-N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 848833
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(nc1C)c1cccnc1)N
• InChI: InChI=1S/C18H22N6O2/c1-3-21-17(25)15-7-13(19)10-24(15)18(26)14-9-22-16(23-11(14)2)12-5-4-6-20-8-12/h4-6,8-9,13,15H,3,7,10,19H2,1-2H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: RTXYFKLELXVVRP-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.945097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8190236
• LogD (pH = 7.4): -2.477597
• Log P: -0.7325302
• 摩尔折射率: 107.2536 cm^3
• 极化性: 37.431164 Å^3
• 极化表面积: 114.1 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: 6
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.62
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4