4-methyl-6-{4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 683423
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(N2CCN(C(=O)C3(N4CCCC4)CCCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-15-14-16(22-18(20)21-15)23-10-12-24(13-11-23)17(26)19(6-2-3-7-19)25-8-4-5-9-25/h14H,2-13H2,1H3,(H2,20,21,22)
• InChIKey: COYNFESPNKBQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3896937
• LogD (pH = 7.4): -0.68819267
• Log P: 1.687626
• 摩尔折射率: 104.4466 cm^3
• 极化性: 38.91626 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3