2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 332577
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(c(C(=O)NCC(c2cc(ccc2)C)N(C)C)cn1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)CNC(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-13-8-7-9-15(10-13)17(23(3)4)12-20-18(25)16-11-21-19(24(5)6)22-14(16)2/h7-11,17H,12H2,1-6H3,(H,20,25)
• InChIKey: ZDWLZBHOJZTWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0778885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.353719
• LogD (pH = 7.4): 1.4193941
• Log P: 2.358558
• 摩尔折射率: 103.0066 cm^3
• 极化性: 38.208355 Å^3
• 极化表面积: 61.36 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: 3.06
• LOG S: -4.3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6