4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 572063
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H23N3O2/c1-26-18-8-7-15-11-17(6-5-16(15)12-18)21-13-25(9-10-27-21)22-19-3-2-4-20(19)23-14-24-22/h5-8,11-12,14,21H,2-4,9-10,13H2,1H3
• InChIKey: IDKIUWNPPNNHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7313116
• LogD (pH = 7.4): 4.025913
• Log P: 4.0313835
• 摩尔折射率: 106.1925 cm^3
• 极化性: 41.262604 Å^3
• 极化表面积: 47.48 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: 3.86
• LOG S: -5.13
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3