N-[(3S,4R)-4-methoxyoxolan-3-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 652436
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1Nc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C17H21N5O2/c1-23-15-10-24-9-14(15)21-17-12-4-7-19-8-13(12)20-16(22-17)11-2-5-18-6-3-11/h2-3,5-6,14-15,19H,4,7-10H2,1H3,(H,20,21,22)/t14-,15-/m0/s1
• InChIKey: KGLZEHLTBYYQNN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.60368
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7828549
• LogD (pH = 7.4): -0.024871526
• Log P: 0.7720694
• 摩尔折射率: 101.9776 cm^3
• 极化性: 35.16082 Å^3
• 极化表面积: 81.19 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: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: 0.48
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4