N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 829120
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCc2nc3c(s2)CCC3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCc1sc2c(n1)CCC2)C1CC1
• InChI: InChI=1S/C19H23N5OS/c25-19(12-4-5-12)24-9-7-13-15(10-24)21-11-22-18(13)20-8-6-17-23-14-2-1-3-16(14)26-17/h11-12H,1-10H2,(H,20,21,22)
• InChIKey: OYBIFKPBVPRMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.604034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8651632
• LogD (pH = 7.4): 1.8935342
• Log P: 1.8939048
• 摩尔折射率: 102.473 cm^3
• 极化性: 37.95181 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5