7-(2-ethoxybenzoyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 453606
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(c1c(OCC)cccc1)N1CCc2c(ncnc2CC1)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)c1ccccc1OCC
• InChI: InChI=1S/C20H24N4O2/c1-3-11-21-19-15-9-12-24(13-10-17(15)22-14-23-19)20(25)16-7-5-6-8-18(16)26-4-2/h3,5-8,14H,1,4,9-13H2,2H3,(H,21,22,23)
• InChIKey: SKZZRQBSPHPSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethoxybenzoyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(2-ethoxybenzoyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-(2-ethoxybenzoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.749413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3743505
• LogD (pH = 7.4): 2.427474
• Log P: 2.4281962
• 摩尔折射率: 104.5753 cm^3
• 极化性: 38.378178 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6