N-cyclopentyl-4-oxo-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 507467
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C27H27N3O3S/c31-26-24(18-28-25-12-3-4-14-29(25)26)27(32)30(21-8-1-2-9-21)19-20-7-5-10-22(17-20)33-15-13-23-11-6-16-34-23/h3-7,10-12,14,16-18,21H,1-2,8-9,13,15,19H2
• InChIKey: SLGAWTRSMZZZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-4-oxo-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-4-oxo-N-{3-[2-(2-thienyl)ethoxy]benzyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.613238
• LogD (pH = 7.4): 4.6132383
• Log P: 4.6132383
• 摩尔折射率: 134.4759 cm^3
• 极化性: 50.709213 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8