4-methyl-6-(4-phenylazepane-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 495741
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-13-12-16(21-18(19)20-13)17(23)22-10-5-8-15(9-11-22)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H2,19,20,21)
• InChIKey: KYEDFRWHPZPGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-phenylazepane-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-phenylazepane-1-carbonyl)pyrimidin-2-amine
• 别名: 4-methyl-6-[(4-phenylazepan-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.177748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.429553
• LogD (pH = 7.4): 2.4305534
• Log P: 2.4305663
• 摩尔折射率: 91.8466 cm^3
• 极化性: 34.19521 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.73
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2