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

• ChemBase编号: 485205
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nc2c(c1NCC(CN(C)C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CN(CC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C)C
• InChI: InChI=1S/C20H28N6O/c1-14(12-25(3)4)10-22-20-17-7-9-26(15(2)27)13-18(17)23-19(24-20)16-6-5-8-21-11-16/h5-6,8,11,14H,7,9-10,12-13H2,1-4H3,(H,22,23,24)
• InChIKey: SRBDGEZJLFOSEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.80122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.202724
• LogD (pH = 7.4): -0.8701933
• Log P: 1.3387842
• 摩尔折射率: 119.386 cm^3
• 极化性: 41.313644 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6