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

• ChemBase编号: 763973
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)Nc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C20H23N5O/c1-2-16(14-5-3-9-22-13-14)23-19-15-7-10-21-11-8-17(15)24-20(25-19)18-6-4-12-26-18/h3-6,9,12-13,16,21H,2,7-8,10-11H2,1H3,(H,23,24,25)
• InChIKey: LUNHQEHLDRKCNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.097456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4090701
• LogD (pH = 7.4): 0.8570879
• Log P: 2.9382267
• 摩尔折射率: 113.1649 cm^3
• 极化性: 39.053158 Å^3
• 极化表面积: 75.87 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: 0.99
• LOG S: -0.28
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5