5-butyl-4-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 515563
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)C(=O)N1CCCC1)N
• InChI: InChI=1S/C19H31N5O/c1-3-4-7-16-14(2)21-19(20)22-17(16)23-12-8-15(9-13-23)18(25)24-10-5-6-11-24/h15H,3-13H2,1-2H3,(H2,20,21,22)
• InChIKey: AQNOCCOHXSEPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.722496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9335253
• LogD (pH = 7.4): 2.2044852
• Log P: 2.699912
• 摩尔折射率: 103.085 cm^3
• 极化性: 38.035564 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.68
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5