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

• ChemBase编号: 440137
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(nc2c(c1NCCCOC(C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(OCCCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)24-10-6-8-18-16-14-7-9-22(13(3)23)11-15(14)19-17(20-16)21(4)5/h12H,6-11H2,1-5H3,(H,18,19,20)
• InChIKey: IDCUNUDTPIMTJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.900259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3889718
• LogD (pH = 7.4): 0.9637304
• Log P: 0.9798197
• 摩尔折射率: 98.2818 cm^3
• 极化性: 35.93794 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7