5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 698091
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n12c(nnc1CCN(C(=O)c1cnc(nc1)NCC)CC2)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-2-21-20-22-13-16(14-23-20)19(28)26-9-8-17-24-25-18(27(17)11-10-26)12-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,21,22,23)
• InChIKey: WQQYSCLNYKWMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-ethylpyrimidin-2-amine
• 别名: 5-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8209832
• LogD (pH = 7.4): 0.8213812
• Log P: 0.8213863
• 摩尔折射率: 110.3828 cm^3
• 极化性: 39.732586 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.23
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5