N-cyclopropyl-5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 750409
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)NC1CC1
• InChI: InChI=1S/C21H22N4OS/c1-12-17-19(25-16-8-4-6-13-5-2-3-7-15(13)16)22-11-23-21(17)27-18(12)20(26)24-14-9-10-14/h2-3,5,7,11,14,16H,4,6,8-10H2,1H3,(H,24,26)(H,22,23,25)
• InChIKey: OERWNZDAZBICBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-5-methyl-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.731587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.25811
• LogD (pH = 7.4): 4.2594485
• Log P: 4.2594657
• 摩尔折射率: 109.3283 cm^3
• 极化性: 40.748974 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.05
• LOG S: -6.07
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4