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

• ChemBase编号: 821613
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(cc(o1)CNc1c2c(ncn1)CCNCC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H21N5O2/c1-25-14-4-2-3-13(9-14)18-10-15(26-24-18)11-21-19-16-5-7-20-8-6-17(16)22-12-23-19/h2-4,9-10,12,20H,5-8,11H2,1H3,(H,21,22,23)
• InChIKey: USEJWRFQKNTWMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.716286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2649535
• LogD (pH = 7.4): -0.16404808
• Log P: 1.9181172
• 摩尔折射率: 101.1239 cm^3
• 极化性: 38.56554 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.51
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5