6-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 386227
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(N2CC(c3cc(ncn3)O)CCC2)c2c(ncn1)CCNCC2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H22N6O/c24-16-8-15(20-10-21-16)12-2-1-7-23(9-12)17-13-3-5-18-6-4-14(13)19-11-22-17/h8,10-12,18H,1-7,9H2,(H,20,21,24)
• InChIKey: FEXUZBJKSGFAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-[1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.437577
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5869987
• LogD (pH = 7.4): -0.47952342
• Log P: 1.5933205
• 摩尔折射率: 93.3916 cm^3
• 极化性: 34.506813 Å^3
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 2
• 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: -0.99
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 2