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

• ChemBase编号: 504609
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(nc(nc2c1CCNCC2)CC)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCc1nc(NC2CCCN(C2)c2ncccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N7/c1-2-17-24-16-7-11-20-10-6-15(16)18(25-17)23-14-5-3-12-26(13-14)19-21-8-4-9-22-19/h4,8-9,14,20H,2-3,5-7,10-13H2,1H3,(H,23,24,25)
• InChIKey: BXQKAAHYXGJMIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.676958
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9706417
• LogD (pH = 7.4): 0.2516076
• Log P: 2.3788307
• 摩尔折射率: 105.5548 cm^3
• 极化性: 38.712616 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.56
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4