N,5-dimethyl-6-(3-phenylpiperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 839385
• 分子式: C27H29N5OS
• 平均质量: 471.61706
• 单一同位素质量: 471.20928157
• SMILES: c1(c(c2c(s1)ncnc2N(CCc1ncccc1)C)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N(CCc1ccccn1)C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H29N5OS/c1-19-23-25(31(2)16-13-22-12-6-7-14-28-22)29-18-30-26(23)34-24(19)27(33)32-15-8-11-21(17-32)20-9-4-3-5-10-20/h3-7,9-10,12,14,18,21H,8,11,13,15-17H2,1-2H3
• InChIKey: NECWFGUZKYHTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-6-(3-phenylpiperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,5-dimethyl-6-(3-phenylpiperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N,5-dimethyl-6-[(3-phenyl-1-piperidinyl)carbonyl]-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.866551
• LogD (pH = 7.4): 5.109721
• Log P: 5.114005
• 摩尔折射率: 137.7957 cm^3
• 极化性: 52.01768 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -7.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6