7-(1,2-oxazole-3-carbonyl)-N4-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 635608
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(c2c(nc1N)CCN(C(=O)c1nocc1)CC2)NCC1OCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCC1CCCO1)C(=O)c1nocc1
• InChI: InChI=1S/C17H22N6O3/c18-17-20-13-4-7-23(16(24)14-5-9-26-22-14)6-3-12(13)15(21-17)19-10-11-2-1-8-25-11/h5,9,11H,1-4,6-8,10H2,(H3,18,19,20,21)
• InChIKey: GMFYDHZTZFWXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,2-oxazole-3-carbonyl)-N4-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(1,2-oxazole-3-carbonyl)-N4-(oxolan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-(isoxazol-3-ylcarbonyl)-N~4~-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.716478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6148389
• LogD (pH = 7.4): 0.443147
• Log P: 0.5166546
• 摩尔折射率: 98.1719 cm^3
• 极化性: 35.15097 Å^3
• 极化表面积: 119.4 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: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.23
• 极化表面积: 119.4 Å^2
• 可自由旋转的化学键: 4