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

• ChemBase编号: 836176
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CNC(=O)N)CC2)N(C)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-23(2)17-13-8-9-24(15(25)10-20-18(19)26)11-14(13)21-16(22-17)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H3,19,20,26)
• InChIKey: DMEVGTQWIKHHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethylurea
• 别名: N-{2-[4-(dimethylamino)-2-phenyl-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: 14.637377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3256973
• LogD (pH = 7.4): 1.3598062
• Log P: 1.3602589
• 摩尔折射率: 109.957 cm^3
• 极化性: 37.510128 Å^3
• 极化表面积: 104.45 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.27
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4