{2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}urea

• ChemBase编号: 541926
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CNC(=O)N)CC2)N1CCCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C15H22N6O2/c1-10-18-12-9-21(13(22)8-17-15(16)23)7-4-11(12)14(19-10)20-5-2-3-6-20/h2-9H2,1H3,(H3,16,17,23)
• InChIKey: LZKYZHDBOZPESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethylurea
• 别名: N-{2-[2-methyl-4-(1-pyrrolidinyl)-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: 14.307981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2840038
• LogD (pH = 7.4): -0.11073331
• Log P: -0.10800723
• 摩尔折射率: 86.7113 cm^3
• 极化性: 32.015537 Å^3
• 极化表面积: 104.45 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: 2
• Log P: -0.9
• LOG S: -2.06
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3