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

• ChemBase编号: 318053
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(nc2c(c1NCCCn1cncc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCCn2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N7/c1-3-14(11-19-5-1)17-23-16-12-20-7-4-15(16)18(24-17)22-6-2-9-25-10-8-21-13-25/h1,3,5,8,10-11,13,20H,2,4,6-7,9,12H2,(H,22,23,24)
• InChIKey: LCWVFRUHXQVNJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2278998
• LogD (pH = 7.4): 0.11009646
• Log P: 0.97988635
• 摩尔折射率: 109.3251 cm^3
• 极化性: 37.148785 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.7
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6