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

• ChemBase编号: 659460
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CCOC)CC2)N(C)C
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-22(2)19-15-9-11-23(17(24)10-12-25-3)13-16(15)20-18(21-19)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
• InChIKey: KAKCHLUEYQVAIE-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-methoxypropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one
• 别名: 7-(3-methoxypropanoyl)-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): 2.5895998
• LogD (pH = 7.4): 2.6236558
• Log P: 2.6241078
• 摩尔折射率: 109.6296 cm^3
• 极化性: 37.6873 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5