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

• ChemBase编号: 601760
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCc2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCCc1c[nH]cn1
• InChI: InChI=1S/C18H19N7O/c26-18(13-2-1-5-19-8-13)25-7-4-15-16(10-25)23-12-24-17(15)21-6-3-14-9-20-11-22-14/h1-2,5,8-9,11-12H,3-4,6-7,10H2,(H,20,22)(H,21,23,24)
• InChIKey: SXFWIEPGEFRWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448656
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.909951
• LogD (pH = 7.4): -0.10475159
• Log P: -0.03238765
• 摩尔折射率: 99.0891 cm^3
• 极化性: 36.035152 Å^3
• 极化表面积: 99.69 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: -0.8
• LOG S: -2.37
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5