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

• ChemBase编号: 313656
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CCN1Cc2c(C1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c26-20(5-6-24-13-16-3-1-2-4-17(16)14-24)21-12-18-11-19(23-15-22-18)25-7-9-27-10-8-25/h1-4,11,15H,5-10,12-14H2,(H,21,26)
• InChIKey: WMEJIUZZIGZMCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3102454
• LogD (pH = 7.4): 0.470393
• Log P: 1.164035
• 摩尔折射率: 105.2295 cm^3
• 极化性: 39.646885 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6