2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 508882
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H24N4O2/c1-12-16(13(2)22-19(20)21-12)11-18(24)23-9-5-8-17(23)14-6-4-7-15(10-14)25-3/h4,6-7,10,17H,5,8-9,11H2,1-3H3,(H2,20,21,22)
• InChIKey: SYFPLWHLEZHAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: 5-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3017036
• LogD (pH = 7.4): 1.4702123
• Log P: 1.4728601
• 摩尔折射率: 97.7619 cm^3
• 极化性: 36.843258 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.97319
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.86
• LOG S: -3.27
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4