N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 689264
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: n1c2c(c(nc1CNc1nc(ccn1)CCC(F)(F)F)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nccc(n2)CCC(F)(F)F)nc2c1CCCC2
• InChI: InChI=1S/C17H20F3N5/c1-11-13-4-2-3-5-14(13)25-15(23-11)10-22-16-21-9-7-12(24-16)6-8-17(18,19)20/h7,9H,2-6,8,10H2,1H3,(H,21,22,24)
• InChIKey: SHGLVDJGAMIFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.496883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.30195
• LogD (pH = 7.4): 3.3149602
• Log P: 3.3151293
• 摩尔折射率: 89.9023 cm^3
• 极化性: 32.30309 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.55
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5