2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 428855
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(C(=O)NC2CC3(OCC2)CCOCC3)cc(n1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NC1CCOC2(C1)CCOCC2)C(C)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)13-9-14(21-16(18)20-13)15(22)19-12-3-6-24-17(10-12)4-7-23-8-5-17/h9,11-12H,3-8,10H2,1-2H3,(H,19,22)(H2,18,20,21)
• InChIKey: ARMASGMMIIUOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-1,9-dioxaspiro[5.5]undec-4-yl-6-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.239472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.58029056
• LogD (pH = 7.4): 0.58078897
• Log P: 0.5807954
• 摩尔折射率: 91.6053 cm^3
• 极化性: 34.514816 Å^3
• 极化表面积: 99.36 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 3