(2S)-1-({3-[4-(3-methylpyrazin-2-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 686907
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2[C@H](C(=O)N)CCC2)ccc1)c1nccnc1C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1nccnc1C
• InChI: InChI=1S/C21H22N6O2/c1-13-19(24-8-7-23-13)16-11-18(28)26-21(25-16)15-5-2-4-14(10-15)12-27-9-3-6-17(27)20(22)29/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H2,22,29)(H,25,26,28)/t17-/m0/s1
• InChIKey: USDHPJIMUHYNJQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({3-[4-(3-methylpyrazin-2-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({3-[4-(3-methylpyrazin-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-{3-[4-(3-methylpyrazin-2-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]benzyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.038576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9386075
• LogD (pH = 7.4): -0.35396326
• Log P: -0.17591487
• 摩尔折射率: 109.3448 cm^3
• 极化性: 41.34278 Å^3
• 极化表面积: 113.57 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: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.61
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 5