N-ethyl-5-(4-methoxy-4-phenylpiperidine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 419147
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)OC)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(OC)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-3-20-18-21-13-15(14-22-18)17(24)23-11-9-19(25-2,10-12-23)16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: YWLWVTWHYKSGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(4-methoxy-4-phenylpiperidine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-(4-methoxy-4-phenylpiperidine-1-carbonyl)pyrimidin-2-amine
• 别名: N-ethyl-5-[(4-methoxy-4-phenyl-1-piperidinyl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.321989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4654406
• LogD (pH = 7.4): 1.4655268
• Log P: 1.4655279
• 摩尔折射率: 99.4602 cm^3
• 极化性: 36.80234 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.5
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5