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

• ChemBase编号: 734831
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc(nc2c1CCN(CC2)C)c1occc1)NC(Cn1ncnc1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NC(Cn1cncn1)C)c1ccco1
• InChI: InChI=1S/C18H23N7O/c1-13(10-25-12-19-11-20-25)21-17-14-5-7-24(2)8-6-15(14)22-18(23-17)16-4-3-9-26-16/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,21,22,23)
• InChIKey: MTCBQWAKVBQAHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.962557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1642935
• LogD (pH = 7.4): 0.6158922
• Log P: 1.7424703
• 摩尔折射率: 123.6464 cm^3
• 极化性: 37.650215 Å^3
• 极化表面积: 84.9 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.25
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5