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

• ChemBase编号: 618737
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(no1)CNc1c2c(ncn1)CCNCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H21N5O2/c1-25-15-4-2-13(3-5-15)18-10-14(24-26-18)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: FBXFHBQICWMPRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.82
• 极化表面积: 85.1 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.017927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5694414
• LogD (pH = 7.4): -0.46853927
• Log P: 1.6137387
• 摩尔折射率: 100.9737 cm^3
• 极化性: 38.56558 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5