3-[(dimethylamino)methyl]-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 519762
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-20-11-16(17(21-14)15-7-5-4-6-8-15)18(24)23-10-9-19(25,13-23)12-22(2)3/h4-8,11,25H,9-10,12-13H2,1-3H3
• InChIKey: DHKOBYRTAJKEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3379219
• LogD (pH = 7.4): -0.67761153
• Log P: 0.9219558
• 摩尔折射率: 97.7503 cm^3
• 极化性: 38.40261 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4