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

• ChemBase编号: 434556
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C19H21N5OS/c1-12-23-17-11-20-7-6-16(17)18(24-12)21-9-15-10-22-19(26-15)13-4-3-5-14(8-13)25-2/h3-5,8,10,20H,6-7,9,11H2,1-2H3,(H,21,23,24)
• InChIKey: OXYVQEYVGDJSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[2-(3-methoxyphenyl)-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: 18.565105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45161894
• LogD (pH = 7.4): 2.189105
• Log P: 2.7916052
• 摩尔折射率: 115.0593 cm^3
• 极化性: 39.684086 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 2.73
• LOG S: -3.2
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5