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

• ChemBase编号: 547352
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-16-12-17-4-2-3-5-19(17)26(16)7-6-21(27)22-14-18-13-20(24-15-23-18)25-8-10-28-11-9-25/h2-5,12-13,15H,6-11,14H2,1H3,(H,22,27)
• InChIKey: KNCIPXYWXMBNRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.07
• LOG S: -2.88
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 109.2651 cm^3
• 极化性: 42.130905 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.289854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9684278
• LogD (pH = 7.4): 1.9930865
• Log P: 1.9934102