N-cyclopropyl-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 463853
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cnc2n(c1=O)c(C)ccc2)C1CC1
• InChI: InChI=1S/C19H19N3O2S/c1-12-4-3-5-17-20-10-16(19(24)22(12)17)18(23)21(14-7-8-14)11-15-9-6-13(2)25-15/h3-6,9-10,14H,7-8,11H2,1-2H3
• InChIKey: SCCCUUYZXZEONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclopropyl-6-methyl-N-[(5-methyl-2-thienyl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7165709
• LogD (pH = 7.4): 2.7165713
• Log P: 2.7165713
• 摩尔折射率: 100.2081 cm^3
• 极化性: 36.771343 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4