5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 376342
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C24H30N6OS/c1-16-12-25-24(27-21(16)20-7-5-11-32-20)30-22(18-8-9-18)19(13-26-30)23(31)29(3)15-17-6-4-10-28(2)14-17/h5,7,11-13,17-18H,4,6,8-10,14-15H2,1-3H3
• InChIKey: NQVNQDNPUXBOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4686845
• LogD (pH = 7.4): 2.12487
• Log P: 3.5882719
• 摩尔折射率: 129.1105 cm^3
• 极化性: 49.419464 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.85
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6