1-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-methoxyethan-1-one

• ChemBase编号: 438338
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)NCC)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C19H32N6O2/c1-4-20-18-21-11-16(12-22-18)13-24-10-9-23(2)19(15-24)5-7-25(8-6-19)17(26)14-27-3/h11-12H,4-10,13-15H2,1-3H3,(H,20,21,22)
• InChIKey: NINJYHVHRXVULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-methoxyethanone
• 别名: N-ethyl-5-{[9-(methoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.5]undec-4-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.006937
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.442592
• LogD (pH = 7.4): -1.6769778
• Log P: -0.65002847
• 摩尔折射率: 108.2688 cm^3
• 极化性: 40.805603 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6