N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 699581
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(ncc(C(=O)N(CCC(c2ccccc2)O)C)cn1)N1CCCC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)N1CCCC1)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H24N4O2/c1-22(12-9-17(24)15-7-3-2-4-8-15)18(25)16-13-20-19(21-14-16)23-10-5-6-11-23/h2-4,7-8,13-14,17,24H,5-6,9-12H2,1H3
• InChIKey: CWEFOMMGSBBVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6943974
• LogD (pH = 7.4): 1.6944524
• Log P: 1.6944531
• 摩尔折射率: 98.9502 cm^3
• 极化性: 36.730545 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6