2-(dimethylamino)-7-(1-ethyl-3-methylpiperidine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 396566
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C1(CN(CCC1)CC)C)CC2)N(C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-5-22-9-6-8-18(2,12-22)16(25)23-10-7-13-14(11-23)19-17(21(3)4)20-15(13)24/h5-12H2,1-4H3,(H,19,20,24)
• InChIKey: YMGMGAPJMATCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(1-ethyl-3-methylpiperidine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(1-ethyl-3-methylpiperidine-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(1-ethyl-3-methylpiperidin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.919433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1094556
• LogD (pH = 7.4): -1.8502555
• Log P: -0.60247916
• 摩尔折射率: 99.026 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.85
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3