N-[1-(7-{[5-(methoxymethyl)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: 341536
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)COC)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H30N6O3/c1-16(2)21(25-23(30)19-6-4-5-10-24-19)22-27-26-20-9-11-28(12-13-29(20)22)14-17-7-8-18(32-17)15-31-3/h4-8,10,16,21H,9,11-15H2,1-3H3,(H,25,30)
• InChIKey: NFVAJLAGMCLZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[5-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)-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: 11.976909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70551056
• LogD (pH = 7.4): 0.9272526
• Log P: 1.2749422
• 摩尔折射率: 122.0492 cm^3
• 极化性: 45.866844 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.85
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6