3-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-2-amine

• ChemBase编号: 398593
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(c(cc(c1)c1ccc(C(N2CCOCC2)C)cc1)C)N
• Canonical SMILES: CC(c1ccc(cc1)c1cnc(c(c1)C)N)N1CCOCC1
• InChI: InChI=1S/C18H23N3O/c1-13-11-17(12-20-18(13)19)16-5-3-15(4-6-16)14(2)21-7-9-22-10-8-21/h3-6,11-12,14H,7-10H2,1-2H3,(H2,19,20)
• InChIKey: VOOZMBUIGFDPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-2-amine
• IUPAC传统名: 3-methyl-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-2-amine
• 别名: 3-methyl-5-[4-(1-morpholin-4-ylethyl)phenyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27456993
• LogD (pH = 7.4): 2.3522973
• Log P: 2.821223
• 摩尔折射率: 91.1284 cm^3
• 极化性: 35.86451 Å^3
• 极化表面积: 51.38 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.68
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3