N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 692284
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C25H29N5O3S/c1-17-20-22(26-10-9-18-6-3-2-4-7-18)27-16-28-23(20)34-21(17)25(32)30-13-11-29(12-14-30)24(31)19-8-5-15-33-19/h5-6,8,15-16H,2-4,7,9-14H2,1H3,(H,26,27,28)
• InChIKey: GXMKKIUMPWQQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.033125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3665266
• LogD (pH = 7.4): 3.3680456
• Log P: 3.3680649
• 摩尔折射率: 134.8751 cm^3
• 极化性: 49.54202 Å^3
• 极化表面积: 91.57 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: 4.16
• LOG S: -6.67
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6