2-amino-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 469752
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)c1cnc(nc1c1ccccc1)N)C
• InChI: InChI=1S/C21H29N5O/c1-3-26(2)21(12-8-5-9-13-21)15-24-19(27)17-14-23-20(22)25-18(17)16-10-6-4-7-11-16/h4,6-7,10-11,14H,3,5,8-9,12-13,15H2,1-2H3,(H,24,27)(H2,22,23,25)
• InChIKey: UEPDEGHKNQPWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.521736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32778448
• LogD (pH = 7.4): 0.77146107
• Log P: 3.1054792
• 摩尔折射率: 109.7795 cm^3
• 极化性: 42.69717 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6