N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 778682
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2ncc(nc2)O)cccn1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H19N5O2/c1-24(13-14-6-3-2-4-7-14)18-15(8-5-9-20-18)10-23-19(26)16-11-22-17(25)12-21-16/h2-9,11-12H,10,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: SNBVYPWADZPZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5341749
• LogD (pH = 7.4): 2.196959
• Log P: 2.2227352
• 摩尔折射率: 99.4521 cm^3
• 极化性: 36.940636 Å^3
• 极化表面积: 91.24 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: 2.23
• LOG S: -3.65
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6