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

• ChemBase编号: 675901
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCc1cc(no1)c1cnccc1
• Canonical SMILES: CCc1nc(NCc2onc(c2)c2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-2-18-23-16-6-9-20-8-5-15(16)19(24-18)22-12-14-10-17(25-26-14)13-4-3-7-21-11-13/h3-4,7,10-11,20H,2,5-6,8-9,12H2,1H3,(H,22,23,24)
• InChIKey: NKOLXEVPCSRNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-[(3-pyridin-3-ylisoxazol-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: 17.954538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1935587
• LogD (pH = 7.4): 0.040601995
• Log P: 2.1674595
• 摩尔折射率: 101.7551 cm^3
• 极化性: 38.760494 Å^3
• 极化表面积: 88.76 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: 0.65
• LOG S: -1.3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5