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

• ChemBase编号: 817079
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n(c2c(c1CNc1nc(nc3c1CCNCC3)CC)cccc2)CC
• Canonical SMILES: CCc1nc(NCc2nn(c3c2cccc3)CC)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H26N6/c1-3-19-23-16-10-12-21-11-9-15(16)20(24-19)22-13-17-14-7-5-6-8-18(14)26(4-2)25-17/h5-8,21H,3-4,9-13H2,1-2H3,(H,22,23,24)
• InChIKey: RIUCMSCZTKCEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-[(1-ethylindazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-[(1-ethyl-1H-indazol-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: 18.272108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.380216
• LogD (pH = 7.4): 0.8384716
• Log P: 2.9652436
• 摩尔折射率: 117.2858 cm^3
• 极化性: 40.65293 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.07
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5