7-cyclopropanecarbonyl-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 348053
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12c(N(CC3OCCCC3)C)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(CC1CCCCO1)C)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-21(10-14-4-2-3-9-24-14)17-15-7-8-22(18(23)13-5-6-13)11-16(15)19-12-20-17/h12-14H,2-11H2,1H3
• InChIKey: FXTZQFLDPLGOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 1.6662054
• LogD (pH = 7.4): 1.6846025
• Log P: 1.6848422
• 摩尔折射率: 93.3206 cm^3
• 极化性: 35.181286 Å^3
• 极化表面积: 58.56 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: 0.74
• LOG S: -2.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4