N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 560045
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(cc(no1)CNc1c2c(ncn1)CCNCC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H21N5O/c1-13-2-4-14(5-3-13)18-10-15(24-25-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)
• InChIKey: TYRGOOQQDVAMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.017927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8983487
• LogD (pH = 7.4): 0.20255339
• Log P: 2.2848313
• 摩尔折射率: 99.5517 cm^3
• 极化性: 37.820267 Å^3
• 极化表面积: 75.87 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.25
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4