2-(morpholin-4-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 628329
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(ncc(C(=O)NCC(=O)N2CCCC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC1)CNC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O3/c21-13(19-3-1-2-4-19)11-16-14(22)12-9-17-15(18-10-12)20-5-7-23-8-6-20/h9-10H,1-8,11H2,(H,16,22)
• InChIKey: CLSOHKITEINPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-morpholin-4-yl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.633897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7834794
• LogD (pH = 7.4): -0.7834293
• Log P: -0.7834285
• 摩尔折射率: 85.3877 cm^3
• 极化性: 31.472107 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.67
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4