3-{2-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 719703
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: C1(=O)NC(CC(=O)N2CC(c3nc(ncc3C)SCCN3CCOCC3)CCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C26H33N5O3S/c1-18-16-27-26(35-14-11-30-9-12-34-13-10-30)29-24(18)19-5-4-8-31(17-19)23(32)15-22-20-6-2-3-7-21(20)25(33)28-22/h2-3,6-7,16,19,22H,4-5,8-15,17H2,1H3,(H,28,33)
• InChIKey: VHDMDMDPYFXKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[3-(5-methyl-2-{[2-(4-morpholinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4714806
• LogD (pH = 7.4): 2.1845813
• Log P: 2.2083147
• 摩尔折射率: 138.5984 cm^3
• 极化性: 52.837025 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.32
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7