N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 779639
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(c1cc(nc2n1ncc2)c1ccncc1)C
• InChI: InChI=1S/C19H24N6/c1-19(7-11-23(2)13-19)14-24(3)18-12-16(15-4-8-20-9-5-15)22-17-6-10-21-25(17)18/h4-6,8-10,12H,7,11,13-14H2,1-3H3
• InChIKey: MVMQJJFDCTXXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-N-methyl-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9559556
• LogD (pH = 7.4): 0.6570802
• Log P: 2.2424572
• 摩尔折射率: 109.975 cm^3
• 极化性: 39.1286 Å^3
• 极化表面积: 49.56 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: 0
• Log P: 2.16
• LOG S: -2.49
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4