1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 385131
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(ncnc1CCN(C(=O)CCn1nccc1)CC2)NCCN(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1CCN(CC2)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C18H27N7O/c1-23(2)13-8-19-18-15-4-10-24(11-5-16(15)20-14-21-18)17(26)6-12-25-9-3-7-22-25/h3,7,9,14H,4-6,8,10-13H2,1-2H3,(H,19,20,21)
• InChIKey: NOPQPBYHRNZGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{[2-(dimethylamino)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-(pyrazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-N'-{7-[3-(1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.20904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0953786
• LogD (pH = 7.4): -1.3522334
• Log P: 0.001727506
• 摩尔折射率: 114.6511 cm^3
• 极化性: 38.34691 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7