9-methyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 365669
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n12c(nc(cc1=O)CN1CC(OCC1)CCCC(C)C)c(ccc2)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1cc(=O)n2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)6-4-8-18-14-22(10-11-25-18)13-17-12-19(24)23-9-5-7-16(3)20(23)21-17/h5,7,9,12,15,18H,4,6,8,10-11,13-14H2,1-3H3
• InChIKey: WIKLUWIHHRZCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-methyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-methyl-2-{[2-(4-methylpentyl)-4-morpholinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4396613
• LogD (pH = 7.4): 3.1174722
• Log P: 3.138848
• 摩尔折射率: 102.7447 cm^3
• 极化性: 38.809364 Å^3
• 极化表面积: 45.14 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: 3.85
• LOG S: -4.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6