N-propyl-4-{[3-(1H-pyrazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 321953
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(ncnc1CCN(C(=O)NCCC)CC2)NCCCn1nccc1
• Canonical SMILES: CCCNC(=O)N1CCc2c(CC1)c(NCCCn1cccn1)ncn2
• InChI: InChI=1S/C18H27N7O/c1-2-7-20-18(26)24-12-5-15-16(6-13-24)21-14-22-17(15)19-8-3-10-25-11-4-9-23-25/h4,9,11,14H,2-3,5-8,10,12-13H2,1H3,(H,20,26)(H,19,21,22)
• InChIKey: PEJOMKDZDYQUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-4-{[3-(1H-pyrazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-propyl-4-{[3-(pyrazol-1-yl)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-propyl-4-{[3-(1H-pyrazol-1-yl)propyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.916478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64476264
• LogD (pH = 7.4): 0.7018572
• Log P: 0.7026369
• 摩尔折射率: 114.2341 cm^3
• 极化性: 37.88536 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7