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

• ChemBase编号: 322529
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)18(24)19-8-6-16-20-21-17-7-9-22(10-11-23(16)17)12-15-5-4-14(3)25-15/h4-5,13H,6-12H2,1-3H3,(H,19,24)
• InChIKey: KXXFYNHXJKRTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6488253
• LogD (pH = 7.4): 0.09356972
• Log P: 0.6806486
• 摩尔折射率: 98.024 cm^3
• 极化性: 36.608685 Å^3
• 极化表面积: 76.19 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: 1
• Log P: -0.39
• LOG S: -3.16
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5