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

• ChemBase编号: 707376
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(N(Cc3cocc3)C)ncnc1CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: CN(c1ncnc2c1CCN(CC2)Cc1c[nH]cn1)Cc1cocc1
• InChI: InChI=1S/C18H22N6O/c1-23(9-14-4-7-25-11-14)18-16-2-5-24(10-15-8-19-12-20-15)6-3-17(16)21-13-22-18/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,19,20)
• InChIKey: QJJCOIUZMCBEBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7844757
• LogD (pH = 7.4): 1.0219032
• Log P: 1.6042004
• 摩尔折射率: 97.6651 cm^3
• 极化性: 36.074825 Å^3
• 极化表面积: 74.08 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: 1
• Log P: 1.16
• LOG S: -1.65
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5