1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 818908
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(N2CC(c3c(C)cccc3)(CC2)O)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C18H23N5O/c1-12-4-2-3-5-14(12)18(24)8-9-23(11-18)16-10-15(20-13-6-7-13)21-17(19)22-16/h2-5,10,13,24H,6-9,11H2,1H3,(H3,19,20,21,22)
• InChIKey: FGSUKLRVDVRKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.662606
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1921562
• LogD (pH = 7.4): 2.4207602
• Log P: 2.55466
• 摩尔折射率: 98.2316 cm^3
• 极化性: 35.35655 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.28
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4