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

• ChemBase编号: 620074
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCNC(=O)N)CC2)N(C)C
• Canonical SMILES: NC(=O)NCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C18H23N7O2/c1-24(2)17-13-6-10-25(15(26)5-9-21-18(19)27)11-14(13)22-16(23-17)12-3-7-20-8-4-12/h3-4,7-8H,5-6,9-11H2,1-2H3,(H3,19,21,27)
• InChIKey: IYRUOTMROHHYLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2894608
• LogD (pH = 7.4): 0.31691152
• Log P: 0.31727213
• 摩尔折射率: 112.4995 cm^3
• 极化性: 38.47159 Å^3
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.71
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 5