4-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 668219
• 分子式: C24H35N5
• 平均质量: 393.5682
• 单一同位素质量: 393.28924615
• SMILES: n1c(N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H35N5/c1-18(2)24-25-20(4)16-23(26-24)29-11-7-9-21(17-29)27-12-14-28(15-13-27)22-10-6-5-8-19(22)3/h5-6,8,10,16,18,21H,7,9,11-15,17H2,1-4H3
• InChIKey: PRFPNNFCZZIOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-isopropyl-4-methyl-6-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0811203
• LogD (pH = 7.4): 4.6782975
• Log P: 5.529926
• 摩尔折射率: 122.7018 cm^3
• 极化性: 46.0452 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.67
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4