(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)methanol

• ChemBase编号: 782319
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: c1(N2CC(CC2)CO)c2c(ncn1)CNCC2
• Canonical SMILES: OCC1CCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C12H18N4O/c17-7-9-2-4-16(6-9)12-10-1-3-13-5-11(10)14-8-15-12/h8-9,13,17H,1-7H2
• InChIKey: YZWZNAHOXKUOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4747863
• LogD (pH = 7.4): -0.7593459
• Log P: -0.19240552
• 摩尔折射率: 67.3423 cm^3
• 极化性: 25.02239 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.47
• LOG S: 0.63
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2