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

• ChemBase编号: 404005
• 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)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nc(NCCC23CCCN3CCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H28N6/c1-2-10-23-17(5-1)20-25-18-15-22-11-6-16(18)19(26-20)24-12-9-21-7-3-13-27(21)14-4-8-21/h1-2,5,10,22H,3-4,6-9,11-15H2,(H,24,25,26)
• InChIKey: RTDYPLXLLGCZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-pyridin-2-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: 19.633825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9819775
• LogD (pH = 7.4): -1.4595271
• Log P: 2.139356
• 摩尔折射率: 119.6735 cm^3
• 极化性: 41.957973 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: 1.09
• LOG S: -1.78
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5