{1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 751526
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1nocc1)CC2)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C18H23N5O3/c24-11-13-2-1-6-23(10-13)17-14-3-7-22(8-4-15(14)19-12-20-17)18(25)16-5-9-26-21-16/h5,9,12-13,24H,1-4,6-8,10-11H2
• InChIKey: HDMCROIKAUNPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol
• 别名: {1-[7-(isoxazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6588629
• LogD (pH = 7.4): 0.7030935
• Log P: 0.7036883
• 摩尔折射率: 97.9491 cm^3
• 极化性: 35.748024 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.72
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3