(1-{5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 707563
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-15-20-22(27-19-8-4-6-17-5-2-3-7-18(17)19)25-14-26-23(20)31-21(15)24(30)28-11-9-16(13-29)10-12-28/h2-3,5,7,14,16,19,29H,4,6,8-13H2,1H3,(H,25,26,27)
• InChIKey: MZVTUWRGKBPSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl}methanol
• 别名: (1-{[5-methyl-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.444486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7948995
• LogD (pH = 7.4): 3.7962208
• Log P: 3.7962375
• 摩尔折射率: 125.5561 cm^3
• 极化性: 46.897457 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -6.15
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4