N-[(1-{[(pyrazin-2-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 474627
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C(=O)(N1CCCC1)NCC1=CCCN(CC(=O)Nc2nccnc2)C1
• Canonical SMILES: O=C(Nc1cnccn1)CN1CCC=C(C1)CNC(=O)N1CCCC1
• InChI: InChI=1S/C17H24N6O2/c24-16(21-15-11-18-5-6-19-15)13-22-7-3-4-14(12-22)10-20-17(25)23-8-1-2-9-23/h4-6,11H,1-3,7-10,12-13H2,(H,20,25)(H,19,21,24)
• InChIKey: YZCTYCMQVGKUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[(pyrazin-2-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(1-{[(pyrazin-2-yl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]pyrrolidine-1-carboxamide
• 别名: N-({1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.334323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5159955
• LogD (pH = 7.4): -0.9167818
• Log P: -0.8999217
• 摩尔折射率: 96.6234 cm^3
• 极化性: 35.87955 Å^3
• 极化表面积: 90.46 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5