(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 389282
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1c(N2CC([C@](C2)(O)C)(C)C)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H28N6O/c1-15(2)10-22(11-16(15,3)23)13-9-12(18-14(17)19-13)21-7-5-20(4)6-8-21/h9,23H,5-8,10-11H2,1-4H3,(H2,17,18,19)/t16-/m0/s1
• InChIKey: CSIUNDZPRWHVTO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.159852
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2046064
• LogD (pH = 7.4): 1.309612
• Log P: 1.6620696
• 摩尔折射率: 95.1594 cm^3
• 极化性: 34.745026 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.47
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2