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

• ChemBase编号: 686529
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(nc(cc1=O)CN1CCC(c3n(ccn3)C(C)C)CC1)c(ccc2)C
• Canonical SMILES: Cc1cccn2c1nc(CN1CCC(CC1)c1nccn1C(C)C)cc2=O
• InChI: InChI=1S/C21H27N5O/c1-15(2)25-12-8-22-21(25)17-6-10-24(11-7-17)14-18-13-19(27)26-9-4-5-16(3)20(26)23-18/h4-5,8-9,12-13,15,17H,6-7,10-11,14H2,1-3H3
• InChIKey: DBLKFTKWHINGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-2-({4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]methyl}-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-9-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): -0.6806192
• LogD (pH = 7.4): 1.5192984
• Log P: 2.068882
• 摩尔折射率: 109.6316 cm^3
• 极化性: 40.683113 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: 2.48
• LOG S: -3.98
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4