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

• ChemBase编号: 380804
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c12c(ncnc1CCNCC2)NCCC1COCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCC1COCC1
• InChI: InChI=1S/C14H22N4O/c1(11-4-8-19-9-11)7-16-14-12-2-5-15-6-3-13(12)17-10-18-14/h10-11,15H,1-9H2,(H,16,17,18)
• InChIKey: LQVFPJGAJBDNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7291546
• LogD (pH = 7.4): -1.6283573
• Log P: 0.45547992
• 摩尔折射率: 77.2579 cm^3
• 极化性: 28.696638 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -0.36
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4