4-(azepan-1-yl)-7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 426356
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCN(C(=O)c1occc1)CC2)N)N1CCCCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCCCCC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H25N5O2/c20-19-21-15-8-12-24(18(25)16-6-5-13-26-16)11-7-14(15)17(22-19)23-9-3-1-2-4-10-23/h5-6,13H,1-4,7-12H2,(H2,20,21,22)
• InChIKey: QBQDHONYAMKOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(azepan-1-yl)-7-(furan-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-azepan-1-yl-7-(2-furoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.698616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2813776
• LogD (pH = 7.4): 2.2779257
• Log P: 2.3381171
• 摩尔折射率: 102.2159 cm^3
• 极化性: 37.095474 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2