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

• ChemBase编号: 785456
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(n[nH]c1CNc1nc(nc2c1CCNCC2)CC)c1ccncc1
• Canonical SMILES: CCc1nc(NCc2[nH]nc(n2)c2ccncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N8/c1-2-15-22-14-6-10-20-9-5-13(14)18(23-15)21-11-16-24-17(26-25-16)12-3-7-19-8-4-12/h3-4,7-8,20H,2,5-6,9-11H2,1H3,(H,21,22,23)(H,24,25,26)
• InChIKey: FCXMHBDJBLDCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-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: 7.7589636
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3078507
• LogD (pH = 7.4): -0.033222042
• Log P: 0.44072935
• 摩尔折射率: 113.271 cm^3
• 极化性: 38.026985 Å^3
• 极化表面积: 104.3 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: 3
• Log P: 0.88
• LOG S: -1.5
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5