2-methyl-4-[4-(piperidin-1-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase编号: 603676
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C18H30N4/c1-14(2)17-13-18(20-15(3)19-17)22-11-7-16(8-12-22)21-9-5-4-6-10-21/h13-14,16H,4-12H2,1-3H3
• InChIKey: ZQDSRRODAPBRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(piperidin-1-yl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-methyl-6-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidine
• 别名: 1'-(6-isopropyl-2-methylpyrimidin-4-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0172352
• LogD (pH = 7.4): 1.294206
• Log P: 3.599337
• 摩尔折射率: 93.4748 cm^3
• 极化性: 35.37605 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3