3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 326495
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-15-8-9-17(12-16(15)2)24-18-6-5-10-25(14-18)21(27)19-13-23-20-7-3-4-11-26(20)22(19)28/h3-4,7-9,11-13,18,24H,5-6,10,14H2,1-2H3
• InChIKey: NLKNIVXRVDRRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}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: 1
• LogD (pH = 5.5): 2.4367926
• LogD (pH = 7.4): 2.5312765
• Log P: 2.5326252
• 摩尔折射率: 112.1954 cm^3
• 极化性: 41.013195 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.25
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3