N-(cyclopent-3-en-1-yl)-2-ethyl-7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 745565
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)C1OCCC1)CC2)NC1CC=CC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)NC1CC=CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H28N4O2/c1-2-18-22-16-10-12-24(20(25)17-8-5-13-26-17)11-9-15(16)19(23-18)21-14-6-3-4-7-14/h3-4,14,17H,2,5-13H2,1H3,(H,21,22,23)
• InChIKey: JXMSQNFOCPJDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-ethyl-7-(oxolane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-ethyl-7-(oxolane-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopent-3-en-1-yl-2-ethyl-7-(tetrahydrofuran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.998226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0107725
• LogD (pH = 7.4): 2.3061047
• Log P: 2.3115556
• 摩尔折射率: 104.0511 cm^3
• 极化性: 38.538704 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4