2-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-7-chloro-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 347794
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: n12c(nc(cc1=O)CN1CC=C(c3cn(nc3)C(C)(C)C)CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C21H24ClN5O/c1-21(2,3)27-12-16(11-23-27)15-6-8-25(9-7-15)14-18-10-20(28)26-13-17(22)4-5-19(26)24-18/h4-6,10-13H,7-9,14H2,1-3H3
• InChIKey: SHMKFKZBEHHTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-7-chloro-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-7-chloropyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-7-chloro-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9423994
• LogD (pH = 7.4): 2.3745856
• Log P: 2.552642
• 摩尔折射率: 126.9255 cm^3
• 极化性: 42.4209 Å^3
• 极化表面积: 53.73 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.91
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4