2-[(3-methoxyphenyl)methyl]-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]morpholine

• ChemBase编号: 717172
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)20-22-12-19(15(3)23-20)21(25)24-8-9-27-18(13-24)11-16-6-5-7-17(10-16)26-4/h5-7,10,12,14,18H,8-9,11,13H2,1-4H3
• InChIKey: JWFZUEFUQXYPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: 4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7619908
• LogD (pH = 7.4): 2.7621024
• Log P: 2.7621038
• 摩尔折射率: 104.5869 cm^3
• 极化性: 39.873722 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5