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

• ChemBase编号: 742158
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1c(nc2c(c1NCc1cc(N3CCCC3)ccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cccc(c1)N1CCCC1)N(C)C
• InChI: InChI=1S/C22H30N6O/c1-16(29)28-12-9-19-20(15-28)24-22(26(2)3)25-21(19)23-14-17-7-6-8-18(13-17)27-10-4-5-11-27/h6-8,13H,4-5,9-12,14-15H2,1-3H3,(H,23,24,25)
• InChIKey: FCNUJQQSIZNQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({[3-(pyrrolidin-1-yl)phenyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-({[3-(pyrrolidin-1-yl)phenyl]methyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-(3-pyrrolidin-1-ylbenzyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7746503
• LogD (pH = 7.4): 2.4156988
• Log P: 2.431767
• 摩尔折射率: 119.7877 cm^3
• 极化性: 43.38839 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.606388

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.91
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5