1-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 662437
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(N2CCN(c3cc(ncc3)C)CCC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H28N6O/c1-16-14-17(5-7-21-16)24-10-3-11-25(13-12-24)20-22-8-6-19(23-20)26-9-2-4-18(27)15-26/h5-8,14,18,27H,2-4,9-13,15H2,1H3
• InChIKey: UQXYNBKFAWAVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-pyrimidinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869826
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5668589
• LogD (pH = 7.4): 0.6612234
• Log P: 2.0264266
• 摩尔折射率: 109.1911 cm^3
• 极化性: 39.991344 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.61
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3