1-[2-(pyridin-4-yl)-4-{[(2S)-pyrrolidin-2-ylmethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 556644
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NC[C@H]1NCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC[C@@H]1CCCN1)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-13(26)25-10-6-16-17(12-25)23-18(14-4-8-20-9-5-14)24-19(16)22-11-15-3-2-7-21-15/h4-5,8-9,15,21H,2-3,6-7,10-12H2,1H3,(H,22,23,24)/t15-/m0/s1
• InChIKey: YREIRESDQNKCGT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-4-yl)-4-{[(2S)-pyrrolidin-2-ylmethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-4-yl)-4-{[(2S)-pyrrolidin-2-ylmethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-pyridin-4-yl-N-[(2S)-pyrrolidin-2-ylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.998306
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5745533
• LogD (pH = 7.4): -2.097543
• Log P: 0.8120342
• 摩尔折射率: 112.0207 cm^3
• 极化性: 38.740715 Å^3
• 极化表面积: 83.04 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: -0.3
• LOG S: -2.82
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4