7-chloro-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 354824
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n12c(nc(cc1=O)CN1CCC(c3n(ccn3)C)CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H20ClN5O/c1-22-9-6-20-18(22)13-4-7-23(8-5-13)12-15-10-17(25)24-11-14(19)2-3-16(24)21-15/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3
• InChIKey: BCMTVVNPTFXNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 7-chloro-2-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 7-chloro-2-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-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): -1.3856237
• LogD (pH = 7.4): 0.82369787
• Log P: 1.4085449
• 摩尔折射率: 100.8233 cm^3
• 极化性: 37.009335 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.84
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3