N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 371719
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)N1CCOCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-22(17-10-14-4-2-3-5-15(14)11-17)18(24)16-12-20-19(21-13-16)23-6-8-25-9-7-23/h2-5,12-13,17H,6-11H2,1H3
• InChIKey: JTYRNAFLZARZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0287974
• LogD (pH = 7.4): 2.0288465
• Log P: 2.0288472
• 摩尔折射率: 97.3906 cm^3
• 极化性: 36.07904 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3