3-(1-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 425833
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1nc(nc2c1CCNCC2)COCC)C
• Canonical SMILES: CCOCc1nc(NC(c2n[nH]c(=O)[nH]2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H23N7O2/c1-3-24-8-12-18-11-5-7-16-6-4-10(11)14(19-12)17-9(2)13-20-15(23)22-21-13/h9,16H,3-8H2,1-2H3,(H,17,18,19)(H2,20,21,22,23)
• InChIKey: YMBZPTOGWXVXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.350163
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.1206455
• LogD (pH = 7.4): -0.88567305
• Log P: -0.03940003
• 摩尔折射率: 90.8912 cm^3
• 极化性: 33.672638 Å^3
• 极化表面积: 112.56 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: 4
• Log P: -0.93
• LOG S: -2.15
• 极化表面积: 120.61 Å^2
• 可自由旋转的化学键: 6