6-methyl-N4-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 648863
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nc(cc1NCC(N1Cc2c(CC1)cccc2)(C)C)C)N
• Canonical SMILES: Cc1cc(NCC(N2CCc3c(C2)cccc3)(C)C)nc(n1)N
• InChI: InChI=1S/C18H25N5/c1-13-10-16(22-17(19)21-13)20-12-18(2,3)23-9-8-14-6-4-5-7-15(14)11-23/h4-7,10H,8-9,11-12H2,1-3H3,(H3,19,20,21,22)
• InChIKey: IUBODZYYLMRSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.046457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5146004
• LogD (pH = 7.4): 1.2756
• Log P: 2.5783591
• 摩尔折射率: 97.4658 cm^3
• 极化性: 35.786163 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -2.25
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4