4-(5-{1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 464856
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nnn(c1)Cc1c(nc(cc1C)C)OC)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: COc1nc(C)cc(c1Cn1nnc(c1)c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C19H23N7O2/c1-13-8-14(2)22-18(27-3)16(13)11-26-12-17(23-24-26)15-9-20-19(21-10-15)25-4-6-28-7-5-25/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: FEPCWYZFATWRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.2308552
• LogD (pH = 7.4): 2.2857556
• Log P: 2.2865033
• 摩尔折射率: 117.0611 cm^3
• 极化性: 40.41344 Å^3
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.42
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5