3-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 605743
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(cnc(c1)C)CNCCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCc1cnc(cn1)C
• InChI: InChI=1S/C14H17N5O/c1-11-7-18-13(10-17-11)9-16-6-4-14(20)19-12-3-2-5-15-8-12/h2-3,5,7-8,10,16H,4,6,9H2,1H3,(H,19,20)
• InChIKey: ZCUHYSUPRWUWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-{[(5-methylpyrazin-2-yl)methyl]amino}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.851565
• LogD (pH = 7.4): -1.1654402
• Log P: -0.75928265
• 摩尔折射率: 75.9659 cm^3
• 极化性: 29.086226 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.65
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6