2-(dimethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 648012
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc(c(C(=O)NCC2CN(c3ncccn3)CCC2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c1-13-15(11-22-18(23-13)24(2)3)16(26)21-10-14-6-4-9-25(12-14)17-19-7-5-8-20-17/h5,7-8,11,14H,4,6,9-10,12H2,1-3H3,(H,21,26)
• InChIKey: HKQSLVVTYKTJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0997715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2143804
• LogD (pH = 7.4): 1.2175705
• Log P: 1.2176113
• 摩尔折射率: 102.9426 cm^3
• 极化性: 37.252026 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5