methyl 5-({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 533616
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: n12c(nc(c(c1=O)CN1Cc3n(nc(c3)C(=O)OC)CC1)Cl)c(ccc2)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C18H18ClN5O3/c1-11-4-3-5-23-16(11)20-15(19)13(17(23)25)10-22-6-7-24-12(9-22)8-14(21-24)18(26)27-2/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: ZTXXJWPOZKAZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-({2-chloro-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40549806
• LogD (pH = 7.4): 1.4556817
• Log P: 1.5165905
• 摩尔折射率: 123.0728 cm^3
• 极化性: 37.912407 Å^3
• 极化表面积: 80.03 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.03
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4