2-({4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)benzoic acid

• ChemBase编号: 492489
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(ncnc1CCN(Cc1c(C(=O)O)cccc1)CC2)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H22N4O2/c1-2-9-20-18-16-7-10-23(11-8-17(16)21-13-22-18)12-14-5-3-4-6-15(14)19(24)25/h2-6,13H,1,7-12H2,(H,24,25)(H,20,21,22)
• InChIKey: FHZSIZKDUNLYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)benzoic acid
• IUPAC传统名: 2-{[4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}benzoic acid
• 别名: 2-{[4-(allylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.1

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.613882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2239664
• LogD (pH = 7.4): -0.236894
• Log P: -0.20475408
• 摩尔折射率: 100.2906 cm^3
• 极化性: 36.720943 Å^3
• 极化表面积: 78.35 Å^2