4-(5-{1-[2-(3-methoxyphenyl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 494983
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)CCc1cc(OC)ccc1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CCn1nnc(c1)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-26-17-4-2-3-15(11-17)5-6-25-14-18(22-23-25)16-12-20-19(21-13-16)24-7-9-27-10-8-24/h2-4,11-14H,5-10H2,1H3
• InChIKey: ZGUCLKHLCTVCNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5534256
• LogD (pH = 7.4): 2.5535858
• Log P: 2.553588
• 摩尔折射率: 114.0268 cm^3
• 极化性: 39.53466 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6