N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 488462
• 分子式: C25H35N5O2S
• 平均质量: 469.6427
• 单一同位素质量: 469.25114639
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C25H35N5O2S/c1-18-21-23(26-10-7-19-5-3-2-4-6-19)27-17-28-24(21)33-22(18)25(31)30-11-8-20(9-12-30)29-13-15-32-16-14-29/h5,17,20H,2-4,6-16H2,1H3,(H,26,27,28)
• InChIKey: CJODMNRQEFACCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-methyl-6-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.033255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3547065
• LogD (pH = 7.4): 2.9183643
• Log P: 3.1879356
• 摩尔折射率: 136.018 cm^3
• 极化性: 50.90612 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: 3.6
• LOG S: -5.28
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6