4-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 681908
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(N2CCCCC2)CC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C15H23N5O/c1-11-13(9-17-15(16)18-11)14(21)20-8-5-12(10-20)19-6-3-2-4-7-19/h9,12H,2-8,10H2,1H3,(H2,16,17,18)
• InChIKey: JVVYUWGFVDTDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-5-[(3-piperidin-1-ylpyrrolidin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Log P: 0.14617063
• 摩尔折射率: 83.5597 cm^3
• 极化性: 30.933676 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.992528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.697037
• LogD (pH = 7.4): -0.9383316

Provided by Chembridge

• Log P: -0.08
• LOG S: -2.55
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1