5,7-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 437675
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-12-8-13(2)21-17-16(12)18(20-11-19-17)22-14-9-24-10-15(14)23-6-4-3-5-7-23/h8,11,14-15H,3-7,9-10H2,1-2H3,(H,19,20,21,22)/t14-,15-/m0/s1
• InChIKey: XUFSSSIPJYTDNK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.847696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64886194
• LogD (pH = 7.4): 1.125737
• Log P: 2.0144663
• 摩尔折射率: 96.9324 cm^3
• 极化性: 36.483604 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.65
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3