N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 511542
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: N1=NC2=C(C1CN(c1nc(nc(c1)C1CCNCC1)C)C)CCC2
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(CC1N=NC2=C1CCC2)C
• InChI: InChI=1S/C18H26N6/c1-12-20-16(13-6-8-19-9-7-13)10-18(21-12)24(2)11-17-14-4-3-5-15(14)22-23-17/h10,13,17,19H,3-9,11H2,1-2H3
• InChIKey: PJPRJCAQCKJZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-4-yl-N-(3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.767461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5112135
• LogD (pH = 7.4): -0.5660627
• Log P: 1.9316447
• 摩尔折射率: 97.3085 cm^3
• 极化性: 36.09457 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.94
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4