7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 509924
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nc(nc2c1CCN(Cc1ncnn1CC)CC2)N)N1CCOCC1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(CC1)nc(nc2N1CCOCC1)N
• InChI: InChI=1S/C17H26N8O/c1-2-25-15(19-12-20-25)11-23-5-3-13-14(4-6-23)21-17(18)22-16(13)24-7-9-26-10-8-24/h12H,2-11H2,1H3,(H2,18,21,22)
• InChIKey: RQIODOXDULWMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.569307
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.6182877
• LogD (pH = 7.4): 0.291848
• Log P: 0.5791543
• 摩尔折射率: 113.9805 cm^3
• 极化性: 37.153595 Å^3
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.22
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4