4-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 786117
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c2c(cnc1C)CNCC2)CNc1nc(C2CCCC2)ccn1
• Canonical SMILES: Cc1ncc2c(c1CNc1nccc(n1)C1CCCC1)CCNC2
• InChI: InChI=1S/C19H25N5/c1-13-17(16-6-8-20-10-15(16)11-22-13)12-23-19-21-9-7-18(24-19)14-4-2-3-5-14/h7,9,11,14,20H,2-6,8,10,12H2,1H3,(H,21,23,24)
• InChIKey: CTGPNYULPXIHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.671892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8036321
• LogD (pH = 7.4): 0.74124414
• Log P: 2.2380116
• 摩尔折射率: 97.6596 cm^3
• 极化性: 36.61799 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.05
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4