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

• ChemBase编号: 465928
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)C)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H28N6O2/c1-15(2)20(24-22(29)18-6-4-5-10-23-18)21-26-25-19-9-11-27(12-13-28(19)21)14-17-8-7-16(3)30-17/h4-8,10,15,20H,9,11-14H2,1-3H3,(H,24,29)
• InChIKey: BEGCTBANFRNARH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.030645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56583005
• LogD (pH = 7.4): 1.1570435
• Log P: 1.6787256
• 摩尔折射率: 115.7543 cm^3
• 极化性: 43.247204 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.12
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5