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

• ChemBase编号: 846577
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: n1c(c(sc1C)CNc1nc(nc2c1CCNC2)C)CC
• Canonical SMILES: CCc1nc(sc1CNc1nc(C)nc2c1CCNC2)C
• InChI: InChI=1S/C15H21N5S/c1-4-12-14(21-10(3)20-12)8-17-15-11-5-6-16-7-13(11)18-9(2)19-15/h16H,4-8H2,1-3H3,(H,17,18,19)
• InChIKey: VBHVZOZKHYTAGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.547342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34726608
• LogD (pH = 7.4): 1.3915327
• Log P: 1.9940475
• 摩尔折射率: 87.1536 cm^3
• 极化性: 32.25753 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 1.42
• LOG S: -1.62
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4