7-(oxolan-3-ylmethyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 739950
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(ncnc1CCN(CC1COCC1)CC2)NCCCn1ncnc1
• Canonical SMILES: C1OCC(C1)CN1CCc2c(CC1)ncnc2NCCCn1cncn1
• InChI: InChI=1S/C18H27N7O/c1(6-25-14-19-12-23-25)5-20-18-16-2-7-24(10-15-4-9-26-11-15)8-3-17(16)21-13-22-18/h12-15H,1-11H2,(H,20,21,22)
• InChIKey: BGBWHJYEMPCLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxolan-3-ylmethyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(oxolan-3-ylmethyl)-N-[3-(1,2,4-triazol-1-yl)propyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(tetrahydrofuran-3-ylmethyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2241502
• LogD (pH = 7.4): -1.6832868
• Log P: 0.038536947
• 摩尔折射率: 114.8847 cm^3
• 极化性: 37.839203 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.31
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7