6-methyl-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 704933
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C19H24N4O2/c1-13-6-3-4-9-22(13)15-11-21(12-15)18(24)16-10-20-17-8-5-7-14(2)23(17)19(16)25/h5,7-8,10,13,15H,3-4,6,9,11-12H2,1-2H3
• InChIKey: FOFNHLLEIUPNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-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): -1.3626255
• LogD (pH = 7.4): 0.4053444
• Log P: 1.1416194
• 摩尔折射率: 98.7192 cm^3
• 极化性: 36.759663 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2