4-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 665254
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCN1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c1-13-15(12-20-16(21-13)14-3-2-4-18-11-14)17(23)19-5-6-22-7-9-24-10-8-22/h2-4,11-12H,5-10H2,1H3,(H,19,23)
• InChIKey: XQZMUUKPORREAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.472165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42014548
• LogD (pH = 7.4): 0.074840605
• Log P: 0.086558506
• 摩尔折射率: 101.6367 cm^3
• 极化性: 35.06549 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: -0.44
• LOG S: -2.52
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5