7-(furan-3-carbonyl)-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 463489
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(nc2c1CCN(C(=O)c1cocc1)CC2)N)N1CCOCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCOCC1)C(=O)c1cocc1
• InChI: InChI=1S/C17H21N5O3/c18-17-19-14-2-5-22(16(23)12-3-8-25-11-12)4-1-13(14)15(20-17)21-6-9-24-10-7-21/h3,8,11H,1-2,4-7,9-10H2,(H2,18,19,20)
• InChIKey: CHUCUPAQQNMWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-carbonyl)-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 7-(furan-3-carbonyl)-4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 7-(3-furoyl)-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.69204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11859553
• LogD (pH = 7.4): 0.8496532
• Log P: 0.90468067
• 摩尔折射率: 94.6699 cm^3
• 极化性: 34.15355 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 2