N-(furan-2-ylmethyl)-4-{[(6-hydroxypyrimidin-4-yl)methyl]amino}pyridine-2-carboxamide

• ChemBase编号: 324771
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: C(=O)(c1cc(NCc2cc(ncn2)O)ccn1)NCc1occc1
• Canonical SMILES: Oc1ncnc(c1)CNc1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H15N5O3/c22-15-7-12(20-10-21-15)8-18-11-3-4-17-14(6-11)16(23)19-9-13-2-1-5-24-13/h1-7,10H,8-9H2,(H,17,18)(H,19,23)(H,20,21,22)
• InChIKey: IIBAXIDFRKDVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{[(6-hydroxypyrimidin-4-yl)methyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{[(6-hydroxypyrimidin-4-yl)methyl]amino}pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-{[(6-hydroxy-4-pyrimidinyl)methyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.682516
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5743392
• LogD (pH = 7.4): 0.6455442
• Log P: 0.64656484
• 摩尔折射率: 87.7506 cm^3
• 极化性: 32.021423 Å^3
• 极化表面积: 113.17 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: 6
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.82
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 6