4-[4-({[(2S)-1-ethylpyrrolidin-2-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 834619
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NC[C@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@H]1CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H28N6O/c1-2-27-11-3-4-16(27)12-24-21-17-9-10-23-13-18(17)25-20(26-21)15-7-5-14(6-8-15)19(22)28/h5-8,16,23H,2-4,9-13H2,1H3,(H2,22,28)(H,24,25,26)/t16-/m0/s1
• InChIKey: YWYJZYAWSYWHNV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(2S)-1-ethylpyrrolidin-2-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-({[(2S)-1-ethylpyrrolidin-2-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[4-({[(2S)-1-ethylpyrrolidin-2-yl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.997972
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.915171
• LogD (pH = 7.4): -0.5179557
• Log P: 1.8601811
• 摩尔折射率: 123.7334 cm^3
• 极化性: 42.71162 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 0.63
• LOG S: -2.51
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6