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

• ChemBase编号: 636697
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H28N6/c1-14-10-15(2)23-18-16(14)17(21-13-22-18)20-11-19(4-5-19)12-25-8-6-24(3)7-9-25/h10,13H,4-9,11-12H2,1-3H3,(H,20,21,22,23)
• InChIKey: XVQMCSQSVPYDFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.685884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1820027
• LogD (pH = 7.4): 0.5828968
• Log P: 1.678095
• 摩尔折射率: 104.2481 cm^3
• 极化性: 39.168373 Å^3
• 极化表面积: 57.18 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: 0.81
• LOG S: -1.37
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5