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

• ChemBase编号: 627982
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCc1ncccc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCc2ccccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H18N6/c1-2-7-21-14(3-1)11-22-18-15-6-10-20-12-16(15)23-17(24-18)13-4-8-19-9-5-13/h1-5,7-9,20H,6,10-12H2,(H,22,23,24)
• InChIKey: BMCPEOLFSATEJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.865124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8458761
• LogD (pH = 7.4): 0.91603076
• Log P: 1.7134902
• 摩尔折射率: 104.4527 cm^3
• 极化性: 35.836205 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: -0.34
• LOG S: -0.23
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4