N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 389124
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2n[nH]c(c2)C2CC2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCc2cc([nH]n2)C2CC2)c2c(n1)scc2
• InChI: InChI=1S/C19H24N6S/c1-12-21-18(16-6-9-26-19(16)22-12)25-7-4-14(5-8-25)20-11-15-10-17(24-23-15)13-2-3-13/h6,9-10,13-14,20H,2-5,7-8,11H2,1H3,(H,23,24)
• InChIKey: SKKCFWFVVCQIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.075855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08064181
• LogD (pH = 7.4): 1.9192759
• Log P: 2.975202
• 摩尔折射率: 105.6588 cm^3
• 极化性: 39.918743 Å^3
• 极化表面积: 69.73 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: 2.47
• LOG S: -2.99
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5