5-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 681503
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)20-16-18-10-14(11-19-16)15(23)22-9-6-17(12-22)4-7-21(3)8-5-17/h10-11,13H,4-9,12H2,1-3H3,(H,18,19,20)
• InChIKey: MEQDFFYWPZCFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}pyrimidin-2-amine
• 别名: N-isopropyl-5-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.869695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6147373
• LogD (pH = 7.4): -1.1109632
• Log P: 0.6645498
• 摩尔折射率: 93.8369 cm^3
• 极化性: 34.68598 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3