N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 417753
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(ncc(C(=O)NCCC2OCCN(C2)C)cn1)c1ncccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-22-8-9-24-14(12-22)5-7-19-17(23)13-10-20-16(21-11-13)15-4-2-3-6-18-15/h2-4,6,10-11,14H,5,7-9,12H2,1H3,(H,19,23)
• InChIKey: JXCUVRKPBWRCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.987848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2890625
• LogD (pH = 7.4): 0.19746438
• Log P: 0.40670964
• 摩尔折射率: 101.2088 cm^3
• 极化性: 35.14923 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.68
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5