N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 353554
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N(Cc2n[nH]c3c2CCCC3)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C20H27N7/c1-4-11-27-12-16(14(2)25-27)17-9-10-21-20(22-17)26(3)13-19-15-7-5-6-8-18(15)23-24-19/h9-10,12H,4-8,11,13H2,1-3H3,(H,23,24)
• InChIKey: UMBMUCUFNDUQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(3-methyl-1-propylpyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-2-amine
• 别名: N-methyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.421106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6329546
• LogD (pH = 7.4): 3.6346567
• Log P: 3.6346784
• 摩尔折射率: 119.9201 cm^3
• 极化性: 41.212845 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.44
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6