5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-benzothiazole

• ChemBase编号: 390975
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc3ncsc3cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)ncs2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H19N5O2S/c25-19(13-1-2-17-15(9-13)22-12-27-17)24-4-3-14-16(10-24)20-11-21-18(14)23-5-7-26-8-6-23/h1-2,9,11-12H,3-8,10H2
• InChIKey: CHHOXNCDJIVVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-benzothiazole
• IUPAC传统名: 5-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-benzothiazole
• 别名: 7-(1,3-benzothiazol-5-ylcarbonyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.800945
• LogD (pH = 7.4): 1.817572
• Log P: 1.8177882
• 摩尔折射率: 103.8814 cm^3
• 极化性: 39.53539 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2