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

• ChemBase编号: 617964
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2
• InChI: InChI=1S/C20H29N5O2S/c1-14-4-3-6-25(12-14)20(26)17-15(2)16-18(22-13-23-19(16)28-17)21-5-7-24-8-10-27-11-9-24/h13-14H,3-12H2,1-2H3,(H,21,22,23)
• InChIKey: RRLIHFSGTBZWTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.401226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2965035
• LogD (pH = 7.4): 2.270433
• Log P: 2.3197942
• 摩尔折射率: 113.9266 cm^3
• 极化性: 42.682903 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.38
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5