2-(methylamino)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 425007
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)NC)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-22-21-23-10-16(11-24-21)20(28)25-17-9-19(27)26(13-17)12-15-7-4-6-14-5-2-3-8-18(14)15/h2-8,10-11,17H,9,12-13H2,1H3,(H,25,28)(H,22,23,24)
• InChIKey: UEXVFMXCXQWJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.811587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2331172
• LogD (pH = 7.4): 1.2332121
• Log P: 1.2332135
• 摩尔折射率: 108.0008 cm^3
• 极化性: 41.133606 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.02
• LOG S: -2.81
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5