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

• ChemBase编号: 703506
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: N1(c2nc(nc(c2)N2CCN(CC2)C)N)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H30N6O/c1-13-11-24(12-18(13,25)14-4-3-5-14)16-10-15(20-17(19)21-16)23-8-6-22(2)7-9-23/h10,13-14,25H,3-9,11-12H2,1-2H3,(H2,19,20,21)/t13-,18+/m1/s1
• InChIKey: CXNAFMCTFWTAKZ-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8306925
• LogD (pH = 7.4): 1.6852654
• Log P: 2.038056
• 摩尔折射率: 102.6109 cm^3
• 极化性: 37.69803 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.49
• LOG S: -1.99
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3