7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-(2-methylpropyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 335443
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCc2c(ncnc2CC1)NCC(C)C
• Canonical SMILES: CC(CNc1ncnc2c1CCN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H26N6O/c1-12(2)10-20-18-14-6-8-25(9-7-15(14)21-11-22-18)19(26)17-13-4-3-5-16(13)23-24-17/h11-12H,3-10H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: ICVYYNCGIGAQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-(2-methylpropyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-(2-methylpropyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-isobutyl-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 13.9449835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1463947
• LogD (pH = 7.4): 2.2031515
• Log P: 2.2039266
• 摩尔折射率: 104.1731 cm^3
• 极化性: 37.575405 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4