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

• ChemBase编号: 742696
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1c2c(nc(cc2C)C)ncn1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6/c1-12-7-13(2)23-18-16(12)17(21-11-22-18)20-9-19(5-6-19)10-25-15(4)8-14(3)24-25/h7-8,11H,5-6,9-10H2,1-4H3,(H,20,21,22,23)
• InChIKey: YSNISVJSSZPTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.662512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3588233
• LogD (pH = 7.4): 2.372665
• Log P: 2.3728433
• 摩尔折射率: 112.9125 cm^3
• 极化性: 37.473694 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: 2.51
• LOG S: -3.8
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5