N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 665040
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1c(nc2c(c1NCCC13N(CCC1)CCC3)CCNC2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCCC23CCCN3CCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H28N6/c1-6-21(7-2-14-27(21)13-1)8-12-24-20-17-5-11-23-15-18(17)25-19(26-20)16-3-9-22-10-4-16/h3-4,9-10,23H,1-2,5-8,11-15H2,(H,24,25,26)
• InChIKey: WXGKATSUZDHTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-4-yl-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.910208
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3945603
• LogD (pH = 7.4): -1.8783175
• Log P: 1.7522428
• 摩尔折射率: 120.0455 cm^3
• 极化性: 41.949413 Å^3
• 极化表面积: 65.97 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: 0.91
• LOG S: -1.63
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5