N-[1-(7-{[5-(hydroxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]pyridine-2-carboxamide

• ChemBase编号: 349320
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CO)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: OCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H28N6O3/c1-15(2)20(24-22(30)18-5-3-4-9-23-18)21-26-25-19-8-10-27(11-12-28(19)21)13-16-6-7-17(14-29)31-16/h3-7,9,15,20,29H,8,10-14H2,1-2H3,(H,24,30)
• InChIKey: KTSBJAQGKFVJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[5-(hydroxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(7-{[5-(hydroxymethyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]pyridine-2-carboxamide
• 别名: N-[1-(7-{[5-(hydroxymethyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.969404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3489909
• LogD (pH = 7.4): 0.2839229
• Log P: 0.6318156
• 摩尔折射率: 117.298 cm^3
• 极化性: 43.96105 Å^3
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.48
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 6