1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 491929
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(CC1OCCC1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(CC1CCCO1)C)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(23)22-8-7-14-15(11-22)18-17(20(2)3)19-16(14)21(4)10-13-6-5-9-24-13/h13H,5-11H2,1-4H3
• InChIKey: LJQRANNMNXGNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~,N~4~-trimethyl-N~4~-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7351246
• LogD (pH = 7.4): 1.2348464
• Log P: 1.2473073
• 摩尔折射率: 95.695 cm^3
• 极化性: 35.216877 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4