4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(4-methylpentyl)morpholine

• ChemBase编号: 685654
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)8-7-11-19-15-25(12-13-27-19)22(26)20-14-23-17(3)24-21(20)18-9-5-4-6-10-18/h4-6,9-10,14,16,19H,7-8,11-13,15H2,1-3H3
• InChIKey: RCHIXKMAJKRZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(4-methylpentyl)morpholine
• 别名: 2-(4-methylpentyl)-4-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0272365
• LogD (pH = 7.4): 4.027395
• Log P: 4.027397
• 摩尔折射率: 107.3516 cm^3
• 极化性: 42.483845 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.22
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6