N-(cyclobutylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 656049
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C19H23N3O3/c23-18(16-11-20-17-8-1-2-9-22(17)19(16)24)21(12-14-5-3-6-14)13-15-7-4-10-25-15/h1-2,8-9,11,14-15H,3-7,10,12-13H2
• InChIKey: VBRPPEJYQLGPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(cyclobutylmethyl)-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-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): 1.4094529
• LogD (pH = 7.4): 1.4094539
• Log P: 1.4094539
• 摩尔折射率: 95.4167 cm^3
• 极化性: 35.939163 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5