N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 828331
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H27N5O/c1-13-9-14(2)22-18-16(13)17(20-12-21-18)19-10-15-5-7-23(11-15)6-4-8-24-3/h9,12,15H,4-8,10-11H2,1-3H3,(H,19,20,21,22)
• InChIKey: JCFJMQKDFPUENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.880157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.072469
• LogD (pH = 7.4): -0.8557547
• Log P: 1.341801
• 摩尔折射率: 99.8346 cm^3
• 极化性: 37.213467 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.94
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7