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

• ChemBase编号: 703495
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(Nc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C18H20N6S/c1-11(16-10-25-12(2)22-16)21-18-14-5-7-20-9-15(14)23-17(24-18)13-4-3-6-19-8-13/h3-4,6,8,10-11,20H,5,7,9H2,1-2H3,(H,21,23,24)
• InChIKey: VSUAYVABZGELBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.168526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2919673
• LogD (pH = 7.4): 1.4723309
• Log P: 2.263932
• 摩尔折射率: 110.7526 cm^3
• 极化性: 38.103115 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.25
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4