1-methyl-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 578820
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1c(nccc1CN(C1CCN(CC1)C)Cc1cnccc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccnc(n1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H29N5/c1-16(2)20-22-10-6-18(23-20)15-25(14-17-5-4-9-21-13-17)19-7-11-24(3)12-8-19/h4-6,9-10,13,16,19H,7-8,11-12,14-15H2,1-3H3
• InChIKey: IKWLLQOKMVFDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(2-isopropylpyrimidin-4-yl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-[(2-isopropyl-4-pyrimidinyl)methyl]-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1739302
• LogD (pH = 7.4): 0.73714787
• Log P: 2.3576825
• 摩尔折射率: 102.4754 cm^3
• 极化性: 39.750668 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -0.7
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6