4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine

• ChemBase编号: 593549
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1COC2(C1)CCCC2)C
• InChI: InChI=1S/C19H27N5O/c1-3-10-24-12-16(14(2)23-24)17-6-9-20-18(22-17)21-15-11-19(25-13-15)7-4-5-8-19/h6,9,12,15H,3-5,7-8,10-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: NTRSSZBSTQFLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-1-oxaspiro[4.4]non-3-yl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.0482025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.850435
• LogD (pH = 7.4): 2.8526049
• Log P: 2.8526328
• 摩尔折射率: 110.3067 cm^3
• 极化性: 38.616665 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.33
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5