7-(pyridine-3-carbonyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 334765
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCn1ncnc1)c1cccnc1
• InChI: InChI=1S/C18H20N8O/c27-18(14-3-1-5-19-9-14)25-8-4-15-16(10-25)22-12-23-17(15)21-6-2-7-26-13-20-11-24-26/h1,3,5,9,11-13H,2,4,6-8,10H2,(H,21,22,23)
• InChIKey: TZLAVTGDZYFGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridine-3-carbonyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(pyridine-3-carbonyl)-N-[3-(1,2,4-triazol-1-yl)propyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(pyridin-3-ylcarbonyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.456923
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.38287288
• LogD (pH = 7.4): -0.3542286
• Log P: -0.35385436
• 摩尔折射率: 114.3764 cm^3
• 极化性: 37.004765 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.08
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6