N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 391659
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H22N4O2/c24-19(16-5-4-14-2-1-3-15(14)10-16)20-12-17-11-18(22-13-21-17)23-6-8-25-9-7-23/h4-5,10-11,13H,1-3,6-9,12H2,(H,20,24)
• InChIKey: XHZUOWRPDGGHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.054132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3967183
• LogD (pH = 7.4): 2.4213598
• Log P: 2.4216833
• 摩尔折射率: 97.4856 cm^3
• 极化性: 35.917385 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.91
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4