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

• ChemBase编号: 558414
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C20H24N6O2/c1-15-4-2-5-16(22-15)14-25-10-8-19-24-23-18(26(19)12-11-25)7-9-21-20(27)17-6-3-13-28-17/h2-6,13H,7-12,14H2,1H3,(H,21,27)
• InChIKey: KNXAACXMNKYSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(6-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-{7-[(6-methylpyridin-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-(2-{7-[(6-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9599878
• LogD (pH = 7.4): -0.2942657
• Log P: 0.08690927
• 摩尔折射率: 106.2558 cm^3
• 极化性: 39.576244 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: -0.78
• LOG S: -3.98
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6