1-(2-{[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 561516
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCC12N(CCC1)CCC2
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCC12CCCN2CCC1
• InChI: InChI=1S/C18H29N5O/c24-15-4-1-11-22(14-15)16-5-9-19-17(21-16)20-10-8-18-6-2-12-23(18)13-3-7-18/h5,9,15,24H,1-4,6-8,10-14H2,(H,19,20,21)
• InChIKey: XMJCRJFDOJGNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[2-(hexahydropyrrolizin-7a-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.838498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.059377
• LogD (pH = 7.4): -1.2901945
• Log P: 1.5529985
• 摩尔折射率: 98.634 cm^3
• 极化性: 36.5569 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 2.49
• LOG S: -2.73
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5