1-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 445048
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CNC(=O)N(C)C)CC2)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H25N7O2/c1-24(2)18-14-7-10-26(16(27)11-21-19(28)25(3)4)12-15(14)22-17(23-18)13-5-8-20-9-6-13/h5-6,8-9H,7,10-12H2,1-4H3,(H,21,28)
• InChIKey: AHCUQQCASPEJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.565027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56984586
• LogD (pH = 7.4): 0.59730476
• Log P: 0.5976655
• 摩尔折射率: 117.5935 cm^3
• 极化性: 40.307842 Å^3
• 极化表面积: 94.56 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: 1
• Log P: 0.33
• LOG S: -3.59
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4