11-{5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 732092
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N1CC2c3n(c(=O)ccc3)CC(C1)C2
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1)ncn2)N1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H27N5O2S/c1-17-23-25(28-11-10-18-6-3-2-4-7-18)29-16-30-26(23)35-24(17)27(34)31-13-19-12-20(15-31)21-8-5-9-22(33)32(21)14-19/h2-9,16,19-20H,10-15H2,1H3,(H,28,29,30)
• InChIKey: NPTRKOPHFIAPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: 11-{5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: 11-({5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 19.011309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2289314
• LogD (pH = 7.4): 3.2304509
• Log P: 3.2304704
• 摩尔折射率: 141.8219 cm^3
• 极化性: 51.80496 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5