4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

• ChemBase编号: 4309
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(cc(C(=O)NCc2cccnc2)ncn1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1
• InChI: InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
• InChIKey: NHPBWKYFMTXWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
• IUPAC传统名: 4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
• 别名: PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]

登记号

• PubChem SID: 160967741; 46507115
• PubChem CID: 5289111

理论计算性质

JChem

• Acid pKa: 13.027674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16138476
• LogD (pH = 7.4): -0.018357826
• Log P: -0.016329791
• 摩尔折射率: 94.8399 cm^3
• 极化性: 35.321392 Å^3
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.23
• LOG S: -4.24
• 溶解度: 1.99e-02 g/l

详细说明

DrugBank - DB04761

Drug information: experimental