2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 792977
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: c1(nc(nc2c1cccn2)C)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: Cc1nc(N[C@H]2CCCc3c2cccc3)c2c(n1)nccc2
• InChI: InChI=1S/C18H18N4/c1-12-20-17-15(9-5-11-19-17)18(21-12)22-16-10-4-7-13-6-2-3-8-14(13)16/h2-3,5-6,8-9,11,16H,4,7,10H2,1H3,(H,19,20,21,22)/t16-/m0/s1
• InChIKey: XAIQCKRBJIQCKD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.730255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9382937
• LogD (pH = 7.4): 3.9383554
• Log P: 3.9383562
• 摩尔折射率: 90.1425 cm^3
• 极化性: 33.557774 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.76
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 2