1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-ethoxypropan-1-one

• ChemBase编号: 581393
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CCOCC)CC2)N(C)C
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-4-26-13-11-18(25)24-12-10-16-17(14-24)21-19(22-20(16)23(2)3)15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
• InChIKey: HWGPJTYTIXFQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-ethoxypropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-ethoxypropan-1-one
• 别名: 7-(3-ethoxypropanoyl)-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9393861
• LogD (pH = 7.4): 2.9734397
• Log P: 2.9738917
• 摩尔折射率: 114.3782 cm^3
• 极化性: 39.52938 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.8
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6