N-methyl-3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 632403
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2c(nccc2)NC)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1cccnc1NC)C
• InChI: InChI=1S/C19H28N6/c1-4-6-16-13-22-15(2)23-19(16)25-11-9-24(10-12-25)14-17-7-5-8-21-18(17)20-3/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H,20,21)
• InChIKey: MMLHZNBSAVNTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine
• 别名: N-methyl-3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3367842
• LogD (pH = 7.4): 3.0854726
• Log P: 3.2261908
• 摩尔折射率: 105.3451 cm^3
• 极化性: 38.56675 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.92
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6