7-(furan-3-ylmethyl)-2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 422676
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1CCN(Cc1cocc1)CC2)C)NCCn1nccc1
• Canonical SMILES: Cc1nc(NCCn2cccn2)c2c(n1)CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C19H24N6O/c1-15-22-18-4-10-24(13-16-5-12-26-14-16)9-3-17(18)19(23-15)20-7-11-25-8-2-6-21-25/h2,5-6,8,12,14H,3-4,7,9-11,13H2,1H3,(H,20,22,23)
• InChIKey: HCESDKIUOMFREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-ylmethyl)-2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-3-ylmethyl)-2-methyl-N-[2-(pyrazol-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-furylmethyl)-2-methyl-N-[2-(1H-pyrazol-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: 19.83728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6100941
• LogD (pH = 7.4): 1.2423757
• Log P: 2.0947335
• 摩尔折射率: 114.0019 cm^3
• 极化性: 37.75531 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.34
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6