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

• ChemBase编号: 851718
• 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)CCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1ncnc(c1)N1CCOCC1)CCN1CCc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c26-20(6-8-24-7-5-16-3-1-2-4-18(16)24)21-14-17-13-19(23-15-22-17)25-9-11-27-12-10-25/h1-4,13,15H,5-12,14H2,(H,21,26)
• InChIKey: RFPFLLLNJOVCBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5834318
• LogD (pH = 7.4): 1.6188802
• Log P: 1.6193433
• 摩尔折射率: 105.8704 cm^3
• 极化性: 39.19545 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6