N,N-diethyl-1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 793883
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2c(CN(C(=O)c3cnccc3)CC2)ncn1)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1ncnc2c1CCN(C2)C(=O)c1cccnc1)CC
• InChI: InChI=1S/C21H28N6O/c1-3-25(4-2)17-7-10-26(13-17)20-18-8-11-27(14-19(18)23-15-24-20)21(28)16-6-5-9-22-12-16/h5-6,9,12,15,17H,3-4,7-8,10-11,13-14H2,1-2H3
• InChIKey: YISNSNGQMSEFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.065707
• LogD (pH = 7.4): -0.82527965
• Log P: 1.3588526
• 摩尔折射率: 111.6622 cm^3
• 极化性: 41.525753 Å^3
• 极化表面积: 65.46 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: 0
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5