7-cyclopropanecarbonyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 494679
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12nc(cn1CCS2)CNc1c2c(CN(C(=O)C3CC3)CC2)ncn1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1cn2c(n1)SCC2)C1CC1
• InChI: InChI=1S/C17H20N6OS/c24-16(11-1-2-11)22-4-3-13-14(9-22)19-10-20-15(13)18-7-12-8-23-5-6-25-17(23)21-12/h8,10-11H,1-7,9H2,(H,18,19,20)
• InChIKey: DXWYHJODMIQWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.012735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91545177
• LogD (pH = 7.4): 0.9779942
• Log P: 0.97882664
• 摩尔折射率: 98.6384 cm^3
• 极化性: 36.5324 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -0.08
• LOG S: -3.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4