N-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 776652
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NC1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C20H23N5/c1-13-19(14(2)25(3)24-13)18-10-11-21-20(23-18)22-17-9-8-15-6-4-5-7-16(15)12-17/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,21,22,23)
• InChIKey: ZHGMDSLKELDUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.923677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5471778
• LogD (pH = 7.4): 3.5504832
• Log P: 3.5505254
• 摩尔折射率: 113.2193 cm^3
• 极化性: 38.82975 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.53
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3