N-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 822908
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H24N6OS/c1-19-18-22-15(11-26-18)17(25)24-8-4-13(5-9-24)14-10-16(21-12-20-14)23-6-2-3-7-23/h10-13H,2-9H2,1H3,(H,19,22)
• InChIKey: ITBLMPROOPBWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: N-methyl-4-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.208252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0017676
• LogD (pH = 7.4): 2.058003
• Log P: 2.0587704
• 摩尔折射率: 104.7684 cm^3
• 极化性: 38.02823 Å^3
• 极化表面积: 74.25 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: 1
• Log P: -0.21
• LOG S: -3.05
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4