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

• ChemBase编号: 566500
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CCOCC)CC2)N(C)C
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-4-26-11-8-17(25)24-10-7-15-16(13-24)21-18(22-19(15)23(2)3)14-6-5-9-20-12-14/h5-6,9,12H,4,7-8,10-11,13H2,1-3H3
• InChIKey: USBZUAHDEIXBKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.718025
• LogD (pH = 7.4): 1.7398398
• Log P: 1.7401247
• 摩尔折射率: 112.2213 cm^3
• 极化性: 38.638577 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6