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

• ChemBase编号: 697679
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N6/c1-12-8-13(2)23-17-15(12)16(21-11-22-17)20-9-18(4-5-18)10-24-7-6-19-14(24)3/h6-8,11H,4-5,9-10H2,1-3H3,(H,20,21,22,23)
• InChIKey: UXSYWGIWZCMSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.666506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8189718
• LogD (pH = 7.4): 1.5988241
• Log P: 1.8423225
• 摩尔折射率: 96.5601 cm^3
• 极化性: 35.719414 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5