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

• ChemBase编号: 589885
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: n1c(nc2c(c1NCc1cc3c(nc1)cccc3)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCc2cnc3c(c2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H20N6/c1-2-6-19-16(4-1)10-15(11-25-19)12-26-22-18-7-9-24-14-20(18)27-21(28-22)17-5-3-8-23-13-17/h1-6,8,10-11,13,24H,7,9,12,14H2,(H,26,27,28)
• InChIKey: NGCKJUJSYZMAAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.88503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36695015
• LogD (pH = 7.4): 2.1494987
• Log P: 2.9423628
• 摩尔折射率: 121.0531 cm^3
• 极化性: 43.40502 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: 1.2
• LOG S: -1.9
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4