2-methyl-1-[4-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 469791
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(nc(cc1NCC1CCN(C(=O)C(C)C)CC1)C(C)C)ccn2
• Canonical SMILES: CC(C(=O)N1CCC(CC1)CNc1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-13(2)16-11-18(24-17(22-16)5-8-21-24)20-12-15-6-9-23(10-7-15)19(25)14(3)4/h5,8,11,13-15,20H,6-7,9-10,12H2,1-4H3
• InChIKey: PZBLIVFBJANGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 1-{4-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: N-[(1-isobutyryl-4-piperidinyl)methyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5477097
• LogD (pH = 7.4): 2.5477567
• Log P: 2.5477574
• 摩尔折射率: 110.7553 cm^3
• 极化性: 37.863777 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5