N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 426842
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(c(C(=O)NC(C2CC2)c2nccc(c2)C)cn1)C)N(C)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H23N5O/c1-11-7-8-19-15(9-11)16(13-5-6-13)22-17(24)14-10-20-18(23(3)4)21-12(14)2/h7-10,13,16H,5-6H2,1-4H3,(H,22,24)
• InChIKey: XZOVSQAHQZLJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.053072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0596294
• LogD (pH = 7.4): 2.1354172
• Log P: 2.1364794
• 摩尔折射率: 94.3255 cm^3
• 极化性: 35.058712 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5