6-{[(3R,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidin-3-yl]amino}pyrazine-2-carboxamide

• ChemBase编号: 584157
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)C=C(C)C)C[C@@H]([C@H](C1)Nc1nc(C(=O)N)cnc1)C1CC1
• Canonical SMILES: CC(=CC(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1cncc(n1)C(=O)N)C
• InChI: InChI=1S/C17H23N5O2/c1-10(2)5-16(23)22-8-12(11-3-4-11)14(9-22)21-15-7-19-6-13(20-15)17(18)24/h5-7,11-12,14H,3-4,8-9H2,1-2H3,(H2,18,24)(H,20,21)/t12-,14+/m1/s1
• InChIKey: TYXIHZOVIYSKAH-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• IUPAC传统名: 6-{[(3R,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• 别名: 6-{[(3R*,4S*)-4-cyclopropyl-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]amino}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.206791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1688415
• LogD (pH = 7.4): 0.16884324
• Log P: 0.16884266
• 摩尔折射率: 92.1818 cm^3
• 极化性: 34.15868 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5