3-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 417593
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(Cn2nnc(c2)C2CC2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H22N6O2/c27-19(16-10-21-18-5-1-2-9-26(18)20(16)28)24-8-3-4-14(11-24)12-25-13-17(22-23-25)15-6-7-15/h1-2,5,9-10,13-15H,3-4,6-8,11-12H2
• InChIKey: RCANESAKKYPJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}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): 1.035905
• LogD (pH = 7.4): 1.0359094
• Log P: 1.0359094
• 摩尔折射率: 116.1103 cm^3
• 极化性: 38.872494 Å^3
• 极化表面积: 83.69 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: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.87
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4