1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 554641
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-18-16-19-11-14(12-20-16)15(23)22-9-5-17(24,6-10-22)13-21-7-3-4-8-21/h11-12,24H,2-10,13H2,1H3,(H,18,19,20)
• InChIKey: XTVLVMHWUJJNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.286562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9090073
• LogD (pH = 7.4): -2.8071597
• Log P: -0.47762972
• 摩尔折射率: 95.6565 cm^3
• 极化性: 35.324722 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.63
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5