4-{[4-methyl-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine

• ChemBase编号: 860463
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncn2)[nH]cc3)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1cc[nH]2)CN1CCOCC1
• InChI: InChI=1S/C19H26N8O/c1-25-16(12-26-8-10-28-11-9-26)23-24-18(25)14-3-6-27(7-4-14)19-15-2-5-20-17(15)21-13-22-19/h2,5,13-14H,3-4,6-12H2,1H3,(H,20,21,22)
• InChIKey: PDCVUDZFFIZJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[4-methyl-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 109.7523 cm^3
• 极化性: 40.620743 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.562928
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0248791
• LogD (pH = 7.4): 0.35573012
• Log P: 0.5520449

Provided by Chembridge

• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.34