N-methyl-N-[1-(1-{[(pyrazin-2-yl)carbamoyl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)ethyl]acetamide

• ChemBase编号: 658000
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N(C(C1=CCN(CC(=O)Nc2nccnc2)CC1)C)(C(=O)C)C
• Canonical SMILES: O=C(Nc1cnccn1)CN1CCC(=CC1)C(N(C(=O)C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-12(20(3)13(2)22)14-4-8-21(9-5-14)11-16(23)19-15-10-17-6-7-18-15/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,18,19,23)
• InChIKey: MIPKTSJTDNVAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1-{[(pyrazin-2-yl)carbamoyl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-N-[1-(1-{[(pyrazin-2-yl)carbamoyl]methyl}-3,6-dihydro-2H-pyridin-4-yl)ethyl]acetamide
• 别名: 2-[4-{1-[acetyl(methyl)amino]ethyl}-3,6-dihydropyridin-1(2H)-yl]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.334516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.431546
• LogD (pH = 7.4): -0.7980239
• Log P: -0.7792747
• 摩尔折射率: 89.9278 cm^3
• 极化性: 33.615932 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.43
• LOG S: -2.46
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5