2,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 553808
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(C(=O)NCC(N2CCOCC2)c2ccncc2)cc(nc1C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c1-13-11-16(22-14(2)21-13)18(24)20-12-17(15-3-5-19-6-4-15)23-7-9-25-10-8-23/h3-6,11,17H,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: XAXITOAXOPERFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14654887
• LogD (pH = 7.4): 0.41220337
• Log P: 0.4168834
• 摩尔折射率: 94.7608 cm^3
• 极化性: 36.15211 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: 1.02
• LOG S: -1.26
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5