N-(oxolan-2-ylmethyl)-7-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 490439
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCC2OCCC2)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(CC1)ncnc2NCC1CCCO1
• InChI: InChI=1S/C17H22N6O2/c24-17(15-3-6-21-22-15)23-7-4-13-14(5-8-23)19-11-20-16(13)18-10-12-2-1-9-25-12/h3,6,11-12H,1-2,4-5,7-10H2,(H,21,22)(H,18,19,20)
• InChIKey: IDPAHFQDGFMRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-7-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-7-(1H-pyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(1H-pyrazol-3-ylcarbonyl)-N-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 10.319475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5513934
• LogD (pH = 7.4): 0.60517544
• Log P: 0.60643315
• 摩尔折射率: 95.7709 cm^3
• 极化性: 34.77899 Å^3
• 极化表面积: 96.03 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: -1.12
• LOG S: -2.05
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4