2-(phenylamino)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 532520
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(ncc(C(=O)NCCN2CCCC2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCN1CCCC1
• InChI: InChI=1S/C17H21N5O/c23-16(18-8-11-22-9-4-5-10-22)14-12-19-17(20-13-14)21-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,23)(H,19,20,21)
• InChIKey: JNHZWNXLNKNHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(1-pyrrolidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.754422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94269454
• LogD (pH = 7.4): 0.83116484
• Log P: 1.6672056
• 摩尔折射率: 90.6897 cm^3
• 极化性: 33.952747 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.87
• LOG S: -2.21
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6