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

• ChemBase编号: 496766
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H28N6O/c1-15(28)27-10-7-16-18(12-27)24-20(17-6-4-5-9-22-17)25-19(16)23-13-21(2)8-11-26(3)14-21/h4-6,9H,7-8,10-14H2,1-3H3,(H,23,24,25)
• InChIKey: KCFZSBFUZMOVBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.367647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3958083
• LogD (pH = 7.4): 0.30636176
• Log P: 1.792753
• 摩尔折射率: 121.6253 cm^3
• 极化性: 42.43279 Å^3
• 极化表面积: 74.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.47
• 极化表面积: 74.25 Å^2