5,7-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 693151
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C21H27N5O/c1-14-10-15(2)25-21-19(14)20(23-13-24-21)22-11-17-6-8-26(9-7-17)12-18-5-4-16(3)27-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,22,23,24,25)
• InChIKey: OYEUVMUJYZEGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.959244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31223398
• LogD (pH = 7.4): 1.4033145
• Log P: 2.7161098
• 摩尔折射率: 110.7787 cm^3
• 极化性: 41.06011 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.32
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5