2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 584953
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: [nH]1c(=O)c2c(nc1NCCc1nc(sc1)c1cnccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCCc2csc(n2)c2cccnc2)nc2c1CCNC2
• InChI: InChI=1S/C17H18N6OS/c24-15-13-4-6-19-9-14(13)22-17(23-15)20-7-3-12-10-25-16(21-12)11-2-1-5-18-8-11/h1-2,5,8,10,19H,3-4,6-7,9H2,(H2,20,22,23,24)
• InChIKey: HEDGOBVWRGERRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.111049
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2437434
• LogD (pH = 7.4): -0.5159873
• Log P: 0.0936313
• 摩尔折射率: 106.2864 cm^3
• 极化性: 36.889484 Å^3
• 极化表面积: 91.3 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: 5
• 质子供体: 3
• Log P: -0.05
• LOG S: -3.05
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5