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

• ChemBase编号: 523054
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n1c(cc(nc1N)N1CCN(c2cc(ncc2)C)CCC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H27N7/c1-15-13-16(5-6-21-15)24-9-4-10-26(12-11-24)18-14-17(22-19(20)23-18)25-7-2-3-8-25/h5-6,13-14H,2-4,7-12H2,1H3,(H2,20,22,23)
• InChIKey: NMXRRDYHKQTBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-6-(1-pyrrolidinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.02847
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.30952474
• LogD (pH = 7.4): 1.0608029
• Log P: 2.422293
• 摩尔折射率: 108.2425 cm^3
• 极化性: 38.662758 Å^3
• 极化表面积: 74.41 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.98
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3