N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 459995
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H26N4O3S/c1-17-23-25(28-13-18-9-10-21-22(12-18)34-16-33-21)29-15-30-26(23)35-24(17)27(32)31-11-5-8-20(14-31)19-6-3-2-4-7-19/h2-4,6-7,9-10,12,15,20H,5,8,11,13-14,16H2,1H3,(H,28,29,30)
• InChIKey: YYUPDIUWSMNJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-6-[(3-phenyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.50663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9997435
• LogD (pH = 7.4): 5.001143
• Log P: 5.0011606
• 摩尔折射率: 137.3075 cm^3
• 极化性: 51.775417 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -7.01
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5