1-[7-(5-fluoropyrimidin-2-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

• ChemBase编号: 601338
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: c1(c2c(nc(n1)C)CCN(c1ncc(cn1)F)CC2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(C)nc2c1CCN(CC2)c1ncc(cn1)F
• InChI: InChI=1S/C18H23FN6O/c1-12-22-16-5-9-25(18-20-10-13(19)11-21-18)8-4-15(16)17(23-12)24-6-2-14(26)3-7-24/h10-11,14,26H,2-9H2,1H3
• InChIKey: HDDBYKLBFIWTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-fluoropyrimidin-2-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[7-(5-fluoropyrimidin-2-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• 别名: 1-[7-(5-fluoropyrimidin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9663957
• LogD (pH = 7.4): 1.8009907
• Log P: 1.8352779
• 摩尔折射率: 99.1678 cm^3
• 极化性: 35.69916 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 2