4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 865012
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(cc(nc1N)N1CCN(c2c(cncc2)C)CCC1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H27N7O/c1-15-14-21-4-3-16(15)24-5-2-6-25(8-7-24)17-13-18(23-19(20)22-17)26-9-11-27-12-10-26/h3-4,13-14H,2,5-12H2,1H3,(H2,20,22,23)
• InChIKey: NFPNUYNUUBXPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.021751
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.05445596
• LogD (pH = 7.4): 1.1565967
• Log P: 2.1800463
• 摩尔折射率: 110.2257 cm^3
• 极化性: 39.367695 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3