N-methyl-5-{[methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 791540
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: C1(c2ncc(cc2)C)(CN(Cc2cnc(nc2)NC)C)CCNCC1
• Canonical SMILES: CNc1ncc(cn1)CN(CC1(CCNCC1)c1ccc(cn1)C)C
• InChI: InChI=1S/C19H28N6/c1-15-4-5-17(22-10-15)19(6-8-21-9-7-19)14-25(3)13-16-11-23-18(20-2)24-12-16/h4-5,10-12,21H,6-9,13-14H2,1-3H3,(H,20,23,24)
• InChIKey: MHNDKFRWOSCZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• 别名: N-methyl-5-[(methyl{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amino)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.556255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5829725
• LogD (pH = 7.4): -2.081195
• Log P: 1.4404594
• 摩尔折射率: 103.3846 cm^3
• 极化性: 38.960037 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.64
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6