N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 450792
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C20H25N7O/c1-14(20-26-22-13-27(20)10-11-28-2)23-19-16-8-9-21-12-17(16)24-18(25-19)15-6-4-3-5-7-15/h3-7,13-14,21H,8-12H2,1-2H3,(H,23,24,25)
• InChIKey: RLGHPSZAKPWFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.356112
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9925151
• LogD (pH = 7.4): 0.7629837
• Log P: 1.561847
• 摩尔折射率: 122.2208 cm^3
• 极化性: 41.534786 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.36
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 7