{1-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase编号: 790693
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCN2C(CO)CCCC2)CC1
• Canonical SMILES: OCC1CCCCN1CCNc1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C19H29N5O2/c25-12-15-3-1-2-8-23(15)10-7-20-18-16-6-9-24(19(26)14-4-5-14)11-17(16)21-13-22-18/h13-15,25H,1-12H2,(H,20,21,22)
• InChIKey: OBBSEDHTGHQCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• 别名: [1-(2-{[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.112595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2330306
• LogD (pH = 7.4): -0.44978777
• Log P: 0.42509454
• 摩尔折射率: 102.3537 cm^3
• 极化性: 38.47653 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6