4-[1-(4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenyl)ethyl]morpholine

• ChemBase编号: 654867
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c2c(nc(n1)C)CCC2)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H25N3O/c1-14(23-10-12-24-13-11-23)16-6-8-17(9-7-16)20-18-4-3-5-19(18)21-15(2)22-20/h6-9,14H,3-5,10-13H2,1-2H3
• InChIKey: YYNGIYVRDPPNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenyl)ethyl]morpholine
• IUPAC传统名: 4-[1-(4-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}phenyl)ethyl]morpholine
• 别名: 2-methyl-4-[4-(1-morpholin-4-ylethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5816045
• LogD (pH = 7.4): 3.2026644
• Log P: 3.5277443
• 摩尔折射率: 96.6043 cm^3
• 极化性: 38.465282 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.28
• LOG S: -2.5
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3