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

• ChemBase编号: 511325
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C11H16N4O/c16-8-5-15(6-8)11-9-1-3-12-4-2-10(9)13-7-14-11/h7-8,12,16H,1-6H2
• InChIKey: RGMGYLXITITNTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3132179
• LogD (pH = 7.4): -2.2100763
• Log P: -0.13290107
• 摩尔折射率: 62.1927 cm^3
• 极化性: 23.11173 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.75
• LOG S: 0.66
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1