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

• ChemBase编号: 628132
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(ncnc1CCN(CC1COCC1)CC2)NCc1ncc[nH]1
• Canonical SMILES: C1OCC(C1)CN1CCc2c(CC1)ncnc2NCc1ncc[nH]1
• InChI: InChI=1S/C17H24N6O/c1-6-23(10-13-3-8-24-11-13)7-2-15-14(1)17(22-12-21-15)20-9-16-18-4-5-19-16/h4-5,12-13H,1-3,6-11H2,(H,18,19)(H,20,21,22)
• InChIKey: CRCIACBNQDSMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7788403
• LogD (pH = 7.4): -1.6296071
• Log P: 0.11468547
• 摩尔折射率: 94.7472 cm^3
• 极化性: 35.111877 Å^3
• 极化表面积: 78.96 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.98
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5