3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 841040
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14-11-16(12-15(2)22-14)23-7-9-24(10-8-23)19(26)17-13-21-18-5-3-4-6-25(18)20(17)27/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: CRYVMAWANCXRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3623773
• LogD (pH = 7.4): -1.0630462
• Log P: 0.5490266
• 摩尔折射率: 104.1937 cm^3
• 极化性: 38.28142 Å^3
• 极化表面积: 69.11 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: 0.44
• LOG S: -2.23
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2