2-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 822259
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)NCc2cc(CN3CCCC3)ccc2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H24N4O/c1-2-18-20-12-17(13-21-18)19(24)22-11-15-6-5-7-16(10-15)14-23-8-3-4-9-23/h5-7,10,12-13H,2-4,8-9,11,14H2,1H3,(H,22,24)
• InChIKey: MVQNHNDXOIJQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[3-(1-pyrrolidinylmethyl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.168044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.151676
• LogD (pH = 7.4): 0.37796238
• Log P: 2.2498474
• 摩尔折射率: 96.645 cm^3
• 极化性: 36.415745 Å^3
• 极化表面积: 58.12 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: 1.72
• LOG S: -3.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6