{2-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}urea

• ChemBase编号: 783217
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CNC(=O)N)CC2)N(C)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C17H21N7O2/c1-23(2)16-12-5-7-24(14(25)9-20-17(18)26)10-13(12)21-15(22-16)11-4-3-6-19-8-11/h3-4,6,8H,5,7,9-10H2,1-2H3,(H3,18,20,26)
• InChIKey: MKVVMTIPWUQQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethylurea
• 别名: N-{2-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.509231
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10436919
• LogD (pH = 7.4): 0.12620658
• Log P: 0.12649176
• 摩尔折射率: 107.8001 cm^3
• 极化性: 36.63793 Å^3
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.67
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 4